material

InGaTe2

ID:

mp-20408

DOI:

10.17188/1195533


Tags: Indium gallium ditelluride Indium(I) gallium telluride (1/1/2)

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
Unknown
Formation Energy / Atom
-0.299 eV

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

Energy Above Hull / Atom
0.038 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
5.83 g/cm3

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

Decomposes To
GaTe + In7Te10 + In4Te3
Band Gap
0.000 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/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 146.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.006 281.6
CdS (mp-672) <1 1 0> <1 1 0> 0.010 248.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.013 293.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.017 73.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.017 292.2
Au (mp-81) <1 1 0> <1 1 0> 0.017 248.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.024 293.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.028 220.4
Mg (mp-153) <0 0 1> <1 0 1> 0.031 281.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.034 281.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.034 281.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.034 281.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.038 293.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.041 73.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.043 248.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.044 73.5
Ag (mp-124) <1 1 0> <1 1 0> 0.045 248.0
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.053 248.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.056 233.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.060 293.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.061 233.8
Ge (mp-32) <1 0 0> <0 0 1> 0.069 293.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.070 146.9
Si (mp-149) <1 0 0> <0 0 1> 0.074 146.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.076 175.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.081 73.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.081 146.9
CdS (mp-672) <1 0 0> <1 0 0> 0.099 58.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.100 175.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.108 93.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.109 293.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.112 292.2
Cu (mp-30) <1 0 0> <1 0 0> 0.116 292.2
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.124 281.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.137 248.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.138 248.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.145 293.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.158 281.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.160 248.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.167 175.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.168 248.0
C (mp-66) <1 1 1> <1 0 0> 0.169 175.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.174 220.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.176 233.8
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.177 281.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.183 292.2
BN (mp-984) <0 0 1> <1 0 0> 0.186 175.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.197 175.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 13 13 0 0 0
13 34 14 0 0 0
13 14 34 0 -0 0
0 0 0 12 0 0
0 0 -0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
19.2 -5.4 -5.4 0 0 0
-5.4 37.3 -13 0 0 0
-5.4 -13 37.3 0 0 0
0 0 0 84.2 0 0
0 0 0 0 75.6 0
0 0 0 0 0 75.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ga_d In_d Te
Final Energy/Atom
-3.3079 eV
Corrected Energy
-26.4629 eV
-26.4629 eV = -26.4629 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60083
  • 60084
  • 600687

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)