material

B2O3

ID:

mp-717

DOI:

10.17188/1287092


Tags: Boron oxide - high-pressure phase

Material Details

Final Magnetic Moment
0.000 μB

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
-2.792 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.024 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
3.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
B2O3
Band Gap
8.324 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 34685 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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:

0 eV
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 272.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 292.4
AlN (mp-661) <0 0 1> <0 1 0> 194.9
AlN (mp-661) <1 0 0> <1 0 0> 197.3
AlN (mp-661) <1 0 1> <0 1 0> 156.0
AlN (mp-661) <1 1 0> <1 0 0> 164.4
AlN (mp-661) <1 1 1> <0 0 1> 331.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 184.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 131.5
GaAs (mp-2534) <1 0 0> <0 1 0> 233.9
GaAs (mp-2534) <1 1 0> <0 1 0> 233.9
BaF2 (mp-1029) <1 0 0> <1 0 1> 197.5
BaF2 (mp-1029) <1 1 0> <0 1 1> 166.7
GaN (mp-804) <0 0 1> <0 1 0> 175.5
GaN (mp-804) <1 0 0> <0 1 0> 156.0
GaN (mp-804) <1 0 1> <1 0 1> 148.1
GaN (mp-804) <1 1 0> <1 0 0> 263.0
GaN (mp-804) <1 1 1> <1 1 0> 152.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 344.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 345.6
SiO2 (mp-6930) <1 0 1> <0 1 1> 291.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 191.1
KCl (mp-23193) <1 0 0> <1 0 1> 197.5
KCl (mp-23193) <1 1 0> <1 1 0> 114.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 220.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 131.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 184.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 184.1
DyScO3 (mp-31120) <1 1 1> <0 1 0> 136.5
InAs (mp-20305) <1 0 0> <1 0 1> 197.5
InAs (mp-20305) <1 1 0> <0 1 1> 166.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 233.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 233.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 257.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 184.1
KTaO3 (mp-3614) <1 1 1> <1 0 1> 246.8
CdS (mp-672) <0 0 1> <0 1 0> 214.4
CdS (mp-672) <1 0 0> <0 1 0> 58.5
CdS (mp-672) <1 0 1> <0 1 0> 136.5
CdS (mp-672) <1 1 0> <1 0 0> 361.7
CdS (mp-672) <1 1 1> <0 0 1> 257.8
LiF (mp-1138) <1 0 0> <0 1 1> 83.3
LiF (mp-1138) <1 1 0> <0 1 0> 97.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 214.4
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 253.4
Bi2Se3 (mp-541837) <1 0 1> <0 1 0> 253.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 175.5
MoS2 (mp-1434) <1 0 0> <0 1 0> 194.9
Al (mp-134) <1 0 0> <0 0 1> 257.8
Al (mp-134) <1 1 0> <0 0 1> 184.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 87 80 0 0 0
87 504 90 0 0 0
80 90 495 0 0 0
0 0 0 125 0 0
0 0 0 0 170 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.5 -0.5 0 0 0.0
-0.5 2.1 -0.3 0 0 0.0
-0.5 -0.3 2.2 0 0 -0.0
0 0 0 8.0 0.0 0
0 0 0 0.0 5.9 0
0.0 0.0 -0.0 0 0 7.1
Shear Modulus GV
156 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
150 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
153 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.19704 0.00000
0.00000 0.00000 0.00000 -0.49475 0.00000 0.00000
0.61323 0.08396 -0.79605 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.00836 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.03 0.00 0.00
0.00 3.15 0.00
0.00 0.00 2.98
Dielectric Tensor εij (total)
4.22 0.00 0.00
0.00 10.48 0.00
0.00 0.00 6.40
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.05
Polycrystalline dielectric constant εpoly
(total)
7.04
Refractive Index n
1.75
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsP4N7 (mp-679983) 0.6317 0.008 3
Ge2N2O (mp-859876) 0.5441 0.041 3
SiPN3 (mp-36053) 0.2183 0.024 3
Ge2N2O (mp-4187) 0.2741 0.000 3
Si2N2O (mp-4497) 0.4180 0.000 3
LiFe(SiO3)2 (mp-778685) 0.5637 0.028 4
LiFeSiO4 (mp-767248) 0.5192 0.050 4
SiGeN2O (mp-972831) 0.2093 0.045 4
SiGeN2O (mp-1020703) 0.4025 0.056 4
LiAl(SiO3)2 (mp-558808) 0.5976 0.024 4
Si2N3 (mp-1080623) 0.4631 0.354 2
Al2O3 (mp-754401) 0.3164 0.046 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Synthesis: The syntheses of AnB4O8 (An=Th, U) took place under high-pressure, high-temperature conditions. The synthesis of ThB4O8 was carried out at 5.5GPa and 1100C, whilst the isotypic compound [...]
The precursors used in the preparation of the glass are NH4H2PO4 (99.5%), CaCO3 (99.9%), Na2CO3 (99.9%) and H3BO3 (99.9%). The required amount of chemicals was weighed, and the homogeneity of the [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition B2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: B O
Final Energy/Atom
-7.9991 eV
Corrected Energy
-84.2045 eV
-84.2045 eV = -79.9908 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34685
Submitted by
User remarks:
  • Boron oxide - high-pressure phase

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)