material

Ga2Te3

ID:

mp-38970

DOI:

10.17188/1207591


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
-0.319 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
5.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.638 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
Cc [9]
Hall
C 2yc
Point Group
m
Crystal System
monoclinic

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]
MgO (mp-1265) <1 0 0> <0 1 0> 0.029 255.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.031 285.3
AlN (mp-661) <1 1 0> <1 1 -1> 0.054 245.1
Cu (mp-30) <1 1 0> <0 1 0> 0.055 204.3
Mg (mp-153) <0 0 1> <0 1 0> 0.055 306.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.056 255.3
PbS (mp-21276) <1 0 0> <0 1 0> 0.060 255.3
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.062 285.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.063 306.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.064 306.4
SiO2 (mp-6930) <1 0 0> <1 1 -1> 0.065 245.1
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.069 102.1
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.070 285.3
LaF3 (mp-905) <1 0 1> <1 0 0> 0.079 285.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.094 285.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.095 204.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.098 306.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.101 154.8
Fe3O4 (mp-19306) <1 0 0> <1 0 -1> 0.104 222.8
C (mp-48) <0 0 1> <1 0 0> 0.112 95.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.116 285.3
Al (mp-134) <1 1 0> <0 1 0> 0.132 204.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.133 153.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.135 190.2
BN (mp-984) <0 0 1> <0 1 0> 0.135 153.2
AlN (mp-661) <1 1 1> <1 0 0> 0.137 285.3
GaN (mp-804) <0 0 1> <1 0 0> 0.139 285.3
SiC (mp-11714) <1 0 1> <1 0 -1> 0.148 222.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.153 285.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.158 191.3
AlN (mp-661) <1 0 1> <0 1 0> 0.166 255.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.175 285.3
Cu (mp-30) <1 0 0> <1 0 0> 0.186 285.3
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.195 153.2
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.196 255.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.196 285.3
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.201 153.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.203 255.3
C (mp-66) <1 1 1> <0 1 0> 0.205 153.2
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.210 255.3
CdS (mp-672) <1 0 0> <0 1 0> 0.213 204.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.219 285.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.221 286.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.230 285.3
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.241 204.3
InP (mp-20351) <1 0 0> <0 1 0> 0.249 255.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.253 95.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.263 95.1
LiGaO2 (mp-5854) <0 1 1> <1 0 -1> 0.265 222.8
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.269 153.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 10 9 0 0 0
10 37 11 0 -5 0
9 11 58 0 6 0
0 0 0 15 0 -5
0 -5 6 0 14 0
0 0 0 -5 0 13
Compliance Tensor Sij (10-12Pa-1)
22.2 -5.4 -2.2 0 -1.6 0
-5.4 32.8 -7.3 0 15.5 0
-2.2 -7.3 20.4 0 -11.6 0
0 0 0 72.8 0 26.2
-1.6 15.5 -11.6 0 84.2 0
0 0 0 26.2 0 83.8
Shear Modulus GV
16 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.64 -0.67 -0.47
-0.67 11.82 0.38
-0.47 0.38 11.55
Dielectric Tensor εij (total)
15.46 -1.94 -1.38
-1.94 16.18 0.96
-1.38 0.96 15.54
Polycrystalline dielectric constant εpoly
(electronic contribution)
11.67
Polycrystalline dielectric constant εpoly
(total)
15.73
Refractive Index n
3.42
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Ga_d Te
Final Energy/Atom
-3.4173 eV
Corrected Energy
-34.1726 eV
-34.1726 eV = -34.1726 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)