mp-2542: BeO (hexagonal, P6

material

BeO

ID:

mp-2542

DOI:

10.17188/1200608

Electronic Structure
Phonon Dispersion
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Beryllium oxide Bromellite High pressure experimental phase Beryllium oxide - high pressure determination

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -3.125 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 2.97 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 7.460 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P6₃mc [186]
Hall P 6c 2c
Point Group 6mm
Crystal System hexagonal

Electronic Structure

Topological data for ICSD ID 15620 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States

Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
GaAs (mp-2534)	<1 1 1>	<0 0 1>	0.000	57.3
AlN (mp-661)	<0 0 1>	<0 0 1>	0.000	25.4
Ge₃(BiO₃)₄ (mp-23560)	<1 1 1>	<0 0 1>	0.001	197.2
InSb (mp-20012)	<1 1 1>	<0 0 1>	0.002	76.3
ZnSe (mp-1190)	<1 1 1>	<0 0 1>	0.004	57.3
Au (mp-81)	<1 1 1>	<0 0 1>	0.004	120.9
CdTe (mp-406)	<1 1 1>	<0 0 1>	0.005	76.3
Cu (mp-30)	<1 1 1>	<0 0 1>	0.005	159.0
LaAlO₃ (mp-2920)	<1 0 0>	<1 0 0>	0.006	71.6
LaAlO₃ (mp-2920)	<1 1 0>	<1 1 0>	0.006	124.0
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	0.007	25.4
AlN (mp-661)	<1 1 0>	<1 0 0>	0.009	190.9
Ge (mp-32)	<1 1 1>	<0 0 1>	0.013	57.3
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.016	186.0
ZrO₂ (mp-2858)	<1 1 0>	<1 0 0>	0.019	119.3
CaF₂ (mp-2741)	<1 1 1>	<0 0 1>	0.021	159.0
PbSe (mp-2201)	<1 1 0>	<1 1 0>	0.025	165.4
InAs (mp-20305)	<1 1 1>	<0 0 1>	0.027	197.2
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.030	186.0
AlN (mp-661)	<1 1 1>	<1 0 0>	0.030	143.2
Ni (mp-23)	<1 0 0>	<1 0 1>	0.036	148.8
Ag (mp-124)	<1 1 1>	<0 0 1>	0.036	120.9
ZnTe (mp-2176)	<1 1 1>	<0 0 1>	0.037	197.2
GaSb (mp-1156)	<1 1 0>	<1 1 0>	0.043	165.4
LaAlO₃ (mp-2920)	<1 0 1>	<0 0 1>	0.044	76.3
YAlO₃ (mp-3792)	<1 0 1>	<1 1 1>	0.045	194.6
GaP (mp-2490)	<1 1 1>	<0 0 1>	0.053	159.0
MgF₂ (mp-1249)	<1 0 0>	<1 1 1>	0.057	43.3
CdSe (mp-2691)	<1 1 0>	<1 1 0>	0.062	165.4
Ge (mp-32)	<1 1 0>	<1 1 0>	0.070	186.0
PbS (mp-21276)	<1 0 0>	<0 0 1>	0.080	254.5
Te₂Mo (mp-602)	<1 0 1>	<0 0 1>	0.086	222.7
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.100	152.7
SiC (mp-8062)	<1 0 0>	<1 0 0>	0.104	95.5
GdScO₃ (mp-5690)	<1 1 1>	<1 0 1>	0.107	216.4
MoSe₂ (mp-1634)	<1 0 0>	<1 1 1>	0.109	259.5
AlN (mp-661)	<1 0 0>	<1 0 1>	0.110	94.7
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	0.110	165.4
Fe₂O₃ (mp-24972)	<1 1 1>	<1 1 0>	0.112	124.0
InSb (mp-20012)	<1 1 0>	<1 0 0>	0.117	250.6
GaTe (mp-542812)	<0 1 0>	<1 0 0>	0.121	190.9
LaF₃ (mp-905)	<1 0 0>	<0 0 1>	0.127	267.2
CdTe (mp-406)	<1 1 0>	<1 0 0>	0.127	250.6
LiAlO₂ (mp-3427)	<1 0 0>	<1 0 0>	0.130	131.3
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	0.131	44.5
GaSe (mp-1943)	<1 0 1>	<0 0 1>	0.131	273.6
TiO₂ (mp-390)	<1 1 1>	<1 0 1>	0.132	54.1
Ag (mp-124)	<1 0 0>	<1 1 1>	0.140	86.5
MgO (mp-1265)	<1 1 0>	<1 0 0>	0.144	155.1
LiTaO₃ (mp-3666)	<1 0 0>	<1 1 1>	0.145	216.3

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
430	113	80	0	0	0
113	430	80	0	0	0
80	80	467	0	0	0
0	0	0	138	0	0
0	0	0	0	138	0
0	0	0	0	0	158

Compliance Tensor Sij (10^-12Pa^-1)
2.5	-0.6	-0.3	0	0	0
-0.6	2.5	-0.3	0	0	0
-0.3	-0.3	2.3	0	0	0
0	0	0	7.2	0	0
0	0	0	0	7.2	0
0	0	0	0	0	6.3

Shear Modulus G_V 157 GPa	Bulk Modulus K_V 208 GPa
Shear Modulus G_R 155 GPa	Bulk Modulus K_R 208 GPa
Shear Modulus G_VRH 156 GPa	Bulk Modulus K_VRH 208 GPa
Elastic Anisotropy 0.08	Poisson's Ratio 0.20

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	0.00228
0.00000	0.00000	0.00000	0.00228	0.00000
-0.11459	-0.11459	0.19632	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.25456 C/m²

Crystallographic Direction v_max
0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
3.08	-0.00	0.00
-0.00	3.08	0.00
0.00	0.00	3.15

Dielectric Tensor ε_ij (total)
7.06	-0.00	-0.00
-0.00	7.06	-0.00
-0.00	-0.00	7.93

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

3.10

Polycrystalline dielectric constant ε_poly
(total)

7.35

Refractive Index n

1.76

Potentially ferroelectric?

Unknown

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-7.105	7.016	11.565	4.157
pack_evans_james	-7.105	7.016	1.283	2.722
vinet	-7.105	7.014	11.698	4.141
tait	-7.105	7.012	1.298	4.834
birch_euler	-7.105	7.015	1.451	-0.265
pourier_tarantola	-7.105	7.014	0.218	1.753
birch_lagrange	-7.109	7.015	0.798	5.541
murnaghan	-7.104	7.021	1.258	2.625

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
BeSiN₂ (mp-7913)	0.0541	0.000	3
LiInSe₂ (mp-20310)	0.0990	0.001	3
MgSnN₂ (mp-1029791)	0.1016	0.000	3
ZnSnN₂ (mp-1029469)	0.0495	0.000	3
Zn₂SbN₃ (mp-1029334)	0.1262	0.000	3
LiCo₇O₇F (mp-764039)	0.2734	0.052	4
LiCo₅O₅F (mp-764225)	0.3063	0.061	4
Li₂ZnSnS₄ (mp-555186)	0.1852	0.000	4
ZnGaNO (mp-558481)	0.2660	0.059	4
ZnGa₃N₃O (mp-555777)	0.2946	0.025	4
MgSe (mp-1018040)	0.0089	0.000	2
YbF (mp-981262)	0.0303	0.338	2
MnSe (mp-999540)	0.0285	0.000	2
GaN (mp-804)	0.0289	0.000	2
CdS (mp-672)	0.0275	0.000	2
Ge (mp-1007760)	0.0773	0.020	1
Si (mp-165)	0.0848	0.011	1
C (mp-611426)	0.2596	0.145	1
C (mp-47)	0.0911	0.160	1
Ge (mp-1091415)	0.2683	0.022	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Be_sv O	Final Energy/Atom -7.1031 eV
Corrected Energy -29.8168 eV How do we arrive at this value? -29.8168 eV = -28.4123 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

601160
20703
62726
62729
62733
61181
77373
62737
62736
62727
15620
34237
62735
616377
29271
163468
34238
290880
41485
62731
31072
62728
56144
31825
62730
62738
62734
163819
62732
162675
62534
391224

Submitted by

Materials Project

User remarks:

Beryllium oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

BeO

ID:

mp-2542

DOI:

10.17188/1200608

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure

Density of States

Vibrational Properties

Phonon dispersion

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)