material

GaTe

ID:

mp-542812

DOI:

10.17188/1266737


Tags: Gallium telluride (1/1)

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
-0.368 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
1.007 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
C2/m [12]
Hall
-C 2y
Point Group
2/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]
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.002 269.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.004 179.7
Ag (mp-124) <1 1 0> <1 0 1> 0.005 98.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.005 314.5
AlN (mp-661) <0 0 1> <1 0 0> 0.017 134.8
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.019 194.4
Ni (mp-23) <1 1 0> <1 0 0> 0.020 314.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.020 314.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 314.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.030 314.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.034 226.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.034 134.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.034 224.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.041 134.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.044 134.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.052 314.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.053 314.5
SiC (mp-11714) <1 0 0> <0 1 0> 0.057 189.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.058 314.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.058 314.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.066 314.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.067 302.6
Au (mp-81) <1 1 0> <0 0 1> 0.067 75.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.068 302.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.069 314.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.070 314.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.071 314.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.077 226.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.083 302.6
AlN (mp-661) <1 0 1> <1 0 0> 0.083 314.5
AlN (mp-661) <1 1 1> <1 0 0> 0.086 224.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.107 269.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.113 226.9
Cu (mp-30) <1 1 0> <1 0 0> 0.116 224.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.118 314.5
Ag (mp-124) <1 0 0> <1 0 0> 0.121 134.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.122 224.6
CdS (mp-672) <1 0 0> <1 0 1> 0.125 196.6
Mg (mp-153) <0 0 1> <1 0 -1> 0.130 305.0
InP (mp-20351) <1 1 0> <0 0 1> 0.133 151.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.136 314.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.142 224.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.148 302.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.149 134.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.150 224.6
BN (mp-984) <0 0 1> <1 0 0> 0.150 314.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.161 134.8
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.162 295.0
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.164 228.7
C (mp-48) <0 0 1> <1 0 0> 0.164 224.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 8 12 0 11 0
8 59 5 0 4 0
12 5 16 0 11 0
0 0 0 7 0 7
11 4 11 0 12 0
0 0 0 7 0 11
Compliance Tensor Sij (10-12Pa-1)
140.5 -10.2 -27.3 0 -105.5 0
-10.2 18.3 -2.2 0 5.7 0
-27.3 -2.2 177 0 -136.1 0
0 0 0 422.2 0 -282.8
-105.5 5.7 -136.1 0 307.8 0
0 0 0 -282.8 0 281.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
14.04
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ga_d Te
Final Energy/Atom
-3.4547 eV
Corrected Energy
-41.4567 eV
-41.4567 eV = -41.4567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153456
  • 8249
  • 655777

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)