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
NM
Formation Energy / Atom
-0.361 eV

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

Energy Above Hull / Atom
0.003 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
GaTe
Band Gap
1.035 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

Electronic Structure

Topological data for ICSD ID 8249 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
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:
Visualize with ELATE
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)
140.6 -10.2 -27.2 0 -105.6 0
-10.2 18.3 -2.2 0 5.7 0
-27.2 -2.2 177.1 0 -136.2 0
0 0 0 422.2 0 -282.8
-105.6 5.7 -136.2 0 308 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
14.05
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
8.95 0.00 1.48
0.00 10.37 -0.00
1.48 -0.00 8.17
Dielectric Tensor εij (total)
10.82 0.00 3.13
0.00 14.12 -0.00
3.13 -0.00 10.11
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.17
Polycrystalline dielectric constant εpoly
(total)
11.68
Refractive Index n
3.03
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(InTe2)2 (mp-675577) 0.4809 0.004 3
Sn(HgSe2)2 (mp-10955) 0.5026 0.000 3
Zn(InSe2)2 (mp-34169) 0.4867 0.001 3
Hg2GeSe4 (mp-3167) 0.4839 0.000 3
In2CuSe4 (mp-1078168) 0.5114 0.053 3
CaZnSO (mp-7204) 0.6007 0.010 4
Cu6Hg3(AsS3)4 (mp-6287) 0.6197 0.002 4
LiCoPO4 (mp-863860) 0.6120 0.142 4
ZnAgPS4 (mp-558807) 0.5700 0.000 4
In2Ag2GeS6 (mp-560386) 0.6073 0.010 4
GeAs (mp-9548) 0.2197 0.002 2
SiAs2 (mp-978553) 0.3429 0.000 2
GeAs2 (mp-17524) 0.4089 0.000 2
SiAs (mp-1863) 0.3495 0.000 2
GeP (mp-1095275) 0.4087 0.015 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d Te
Final Energy/Atom
-3.4464 eV
Corrected Energy
-43.8882 eV
Uncorrected energy = -41.3562 eV Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV Corrected energy = -43.8882 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 635512
  • 8249
  • 153456
Submitted by
User remarks:
  • Gallium telluride (1/1)

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)