mp-7910: Al2HgTe4 (tetragonal, I-4, 82)

material

Al₂HgTe₄

ID:

mp-7910

DOI:

10.17188/1307815

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

Tags: Mercury dialuminium telluride

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 -0.381 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 5.37 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 1.107 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 I4 [82]
Hall I 4
Point Group 4
Crystal System tetragonal

Electronic Structure

Topological data for ICSD ID 25641 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%)

Substrates

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

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
LiAlO₂ (mp-3427)	<0 0 1>	<0 0 1>	0.000	355.6
BaF₂ (mp-1029)	<1 0 0>	<0 0 1>	0.000	39.5
Y₃Fe₅O₁₂ (mp-19648)	<1 0 0>	<0 0 1>	0.001	158.0
BN (mp-984)	<1 0 1>	<1 0 0>	0.004	301.0
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.004	197.5
Cu (mp-30)	<1 1 1>	<1 1 1>	0.005	113.5
DyScO₃ (mp-31120)	<1 1 0>	<0 0 1>	0.011	316.0
Al₂O₃ (mp-1143)	<0 0 1>	<1 0 0>	0.014	301.0
LiAlO₂ (mp-3427)	<1 0 0>	<0 0 1>	0.016	197.5
Cu (mp-30)	<1 1 0>	<0 0 1>	0.016	276.5
TbScO₃ (mp-31119)	<1 1 0>	<0 0 1>	0.017	316.0
Fe₂O₃ (mp-24972)	<0 0 1>	<1 1 1>	0.019	113.5
AlN (mp-661)	<1 0 1>	<0 0 1>	0.023	355.6
Au (mp-81)	<1 0 0>	<0 0 1>	0.024	158.0
BaTiO₃ (mp-5986)	<1 0 0>	<1 0 0>	0.026	150.5
ZrO₂ (mp-2858)	<0 0 1>	<0 0 1>	0.028	355.6
LaF₃ (mp-905)	<0 0 1>	<0 0 1>	0.029	316.0
InSb (mp-20012)	<1 0 0>	<0 0 1>	0.029	355.6
InP (mp-20351)	<1 0 0>	<0 0 1>	0.032	316.0
C (mp-66)	<1 0 0>	<0 0 1>	0.034	316.0
Al (mp-134)	<1 1 0>	<1 0 1>	0.035	255.0
GaN (mp-804)	<0 0 1>	<0 0 1>	0.036	316.0
CdTe (mp-406)	<1 0 0>	<0 0 1>	0.037	355.6
Bi₂Te₃ (mp-34202)	<0 0 1>	<0 0 1>	0.040	276.5
Ni (mp-23)	<1 0 0>	<0 0 1>	0.045	158.0
Bi₂Se₃ (mp-541837)	<0 0 1>	<0 0 1>	0.049	316.0
BaTiO₃ (mp-5986)	<0 0 1>	<0 0 1>	0.053	79.0
KTaO₃ (mp-3614)	<1 1 0>	<1 0 1>	0.055	255.0
Mg (mp-153)	<1 0 1>	<1 0 0>	0.056	75.2
TiO₂ (mp-2657)	<0 0 1>	<0 0 1>	0.058	197.5
Ag (mp-124)	<1 0 0>	<0 0 1>	0.058	158.0
SrTiO₃ (mp-4651)	<1 1 0>	<0 0 1>	0.068	316.0
Te₂W (mp-22693)	<1 0 1>	<0 0 1>	0.070	197.5
GdScO₃ (mp-5690)	<1 1 0>	<0 0 1>	0.071	316.0
ZnO (mp-2133)	<1 0 1>	<1 0 0>	0.077	301.0
Mg (mp-153)	<1 0 0>	<0 0 1>	0.084	197.5
AlN (mp-661)	<1 0 0>	<1 0 1>	0.085	255.0
Mg (mp-153)	<0 0 1>	<0 0 1>	0.087	276.5
TiO₂ (mp-2657)	<1 0 0>	<0 0 1>	0.095	316.0
PbSe (mp-2201)	<1 0 0>	<0 0 1>	0.100	39.5
TiO₂ (mp-390)	<0 0 1>	<0 0 1>	0.101	355.6
BaF₂ (mp-1029)	<1 1 0>	<1 0 1>	0.105	170.0
SrTiO₃ (mp-4651)	<0 0 1>	<0 0 1>	0.107	158.0
SiC (mp-11714)	<1 0 0>	<1 0 1>	0.108	255.0
Te₂W (mp-22693)	<1 0 0>	<0 0 1>	0.112	197.5
CdS (mp-672)	<0 0 1>	<0 0 1>	0.112	316.0
C (mp-48)	<1 0 1>	<1 0 0>	0.112	301.0
AlN (mp-661)	<0 0 1>	<0 0 1>	0.119	276.5
C (mp-48)	<1 1 1>	<1 0 0>	0.123	301.0
MgF₂ (mp-1249)	<1 0 0>	<0 0 1>	0.125	118.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
40	16	21	0	0	-0
16	40	21	0	0	0
21	21	41	0	0	0
0	0	0	22	0	0
0	0	0	0	22	0
-0	0	0	0	0	19

Compliance Tensor Sij (10^-12Pa^-1)
35.8	-6.4	-15.1	0	0	0.2
-6.4	35.8	-15.1	0	0	-0.2
-15.1	-15.1	40.3	0	0	0
0	0	0	45.5	0	0
0	0	0	0	45.5	0
0.2	-0.2	0	0	0	51.3

Shear Modulus G_V 17 GPa	Bulk Modulus K_V 26 GPa
Shear Modulus G_R 15 GPa	Bulk Modulus K_R 26 GPa
Shear Modulus G_VRH 16 GPa	Bulk Modulus K_VRH 26 GPa
Elastic Anisotropy 0.73	Poisson's Ratio 0.25

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.10691	-0.04421	0.00000
0.00000	0.00000	0.04421	0.10691	0.00000
-0.00180	0.00180	0.00000	0.00000	0.08781

Piezoelectric Modulus ‖e_ij‖_max

0.11569 C/m²

Crystallographic Direction v_max
-1.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
9.59	0.00	0.00
-0.00	9.59	0.00
0.00	0.00	9.04

Dielectric Tensor ε_ij (total)
14.12	0.00	0.00
-0.00	14.12	0.00
0.00	0.00	12.54

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

9.41

Polycrystalline dielectric constant ε_poly
(total)

13.59

Refractive Index n

3.07

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Al₂CdTe₄ (mp-7909)	0.0358	0.000	3
Cd(GaSe₂)₂ (mp-3772)	0.0692	0.000	3
Ga₂HgTe₄ (mp-16337)	0.0577	0.000	3
Ga₂HgSe₄ (mp-4730)	0.0773	0.000	3
Cd(GaTe₂)₂ (mp-13949)	0.0476	0.000	3
CaZnSO (mp-7204)	0.5032	0.011	4
Li₂Ga₂GeS₆ (mp-554782)	0.5817	0.036	4
ZnAgPS₄ (mp-558807)	0.3808	0.000	4
LiZnPS₄ (mp-11175)	0.5741	0.000	4
ZnCu₄(SnSe₄)₂ (mvc-14983)	0.5599	0.035	4
SiAs₂ (mp-978553)	0.5486	0.000	2
GaTe (mp-542812)	0.5489	0.000	2
C₃N₄ (mp-571653)	0.4306	0.489	2
As₄C₃ (mp-568505)	0.3875	0.867	2
Si₃As₄ (mp-570744)	0.5354	0.072	2

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: Al Hg Te	Final Energy/Atom -3.2907 eV
Corrected Energy -23.0350 eV How do we arrive at this value? -23.0350 eV = -23.0350 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

25641

Submitted by

Materials Project

User remarks:

Mercury dialuminium telluride

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

Al2HgTe4

ID:

mp-7910

DOI:

10.17188/1307815

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

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?

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:

Al₂HgTe₄

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)