material

Ga2HgTe4

ID:

mp-16337

DOI:

10.17188/1191824


Tags: Gallium mercury telluride (2/1/4)

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
-0.300 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
5.98 g/cm3

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

Decomposes To
Stable
Band Gap
0.661 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 53575 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:
  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <1 0 1> <1 0 0> 0.002 301.5
Au (mp-81) <1 0 0> <0 0 1> 0.002 157.1
Cu (mp-30) <1 1 1> <1 1 1> 0.004 113.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 353.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.005 157.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.007 353.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.008 39.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.009 301.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.011 353.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.013 113.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.014 213.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.017 196.3
Ag (mp-124) <1 0 0> <0 0 1> 0.017 157.1
GaN (mp-804) <0 0 1> <0 0 1> 0.019 314.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 274.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.024 314.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.026 314.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.027 150.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.027 196.3
Cu (mp-30) <1 1 0> <0 0 1> 0.037 274.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.042 39.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.043 196.3
AlN (mp-661) <1 0 1> <0 0 1> 0.045 353.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.046 314.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.046 157.1
AlN (mp-661) <0 0 1> <0 0 1> 0.058 274.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.060 39.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.060 314.1
Al (mp-134) <1 1 0> <1 0 1> 0.062 255.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.062 314.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.063 117.8
C (mp-66) <1 1 0> <0 0 1> 0.063 274.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.064 353.4
C (mp-48) <1 0 1> <1 0 0> 0.070 301.5
InP (mp-20351) <1 0 0> <0 0 1> 0.074 314.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.076 314.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.077 39.3
C (mp-66) <1 0 0> <0 0 1> 0.077 314.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.089 196.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.090 255.0
SiC (mp-11714) <1 0 0> <1 0 1> 0.091 255.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.093 314.1
Mg (mp-153) <1 0 1> <1 0 0> 0.093 75.4
Ni (mp-23) <1 0 0> <0 0 1> 0.093 157.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.095 301.5
AlN (mp-661) <1 0 0> <1 0 1> 0.099 255.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.100 314.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.100 314.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.105 78.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.114 226.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 14 19 0 0 -0
14 37 19 0 0 0
19 19 39 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
-0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
37.1 -5.6 -15.5 0 0 0.7
-5.6 37.1 -15.5 0 0 -0.7
-15.5 -15.5 40.8 0 0 0
0 0 0 47.3 0 0
0 0 0 0 47.3 0
0.7 -0.7 0 0 0 52.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.06285 -0.02357 0.00000
0.00000 0.00000 0.00000 0.02357 0.06285 0.00000
0.03947 -0.03947 0.00000 0.00000 0.00000 0.09318
Piezoelectric Modulus ‖eijmax
0.10862 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.31 0.00 0.00
-0.00 12.31 -0.00
0.00 -0.00 11.60
Dielectric Tensor εij (total)
17.00 0.00 0.00
-0.00 17.00 -0.00
0.00 -0.00 15.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.07
Polycrystalline dielectric constant εpoly
(total)
16.56
Refractive Index n
3.47
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2HgTe4 (mp-7910) 0.0577 0.000 3
Al2CdTe4 (mp-7909) 0.0814 0.000 3
Cd(GaSe2)2 (mp-3772) 0.1239 0.000 3
Ga2HgSe4 (mp-4730) 0.1235 0.000 3
Cd(GaTe2)2 (mp-13949) 0.0271 0.000 3
CaZnSO (mp-7204) 0.4757 0.011 4
Li2Ga2GeS6 (mp-554782) 0.5909 0.036 4
ZnAgPS4 (mp-558807) 0.4040 0.000 4
CaFeSO (mp-1078415) 0.5545 0.194 4
ZnCu4(SnSe4)2 (mvc-14983) 0.5639 0.035 4
GeAs (mp-9548) 0.5271 0.000 2
SiAs2 (mp-978553) 0.5280 0.000 2
C3N4 (mp-571653) 0.4527 0.489 2
As4C3 (mp-568505) 0.3452 0.867 2
Si3As4 (mp-570744) 0.4891 0.072 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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: Ga_d Hg Te
Final Energy/Atom
-3.0049 eV
Corrected Energy
-21.0342 eV
-21.0342 eV = -21.0342 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53575
Submitted by
User remarks:
  • Gallium mercury telluride (2/1/4)

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)