material

GaGeTe

ID:

mp-8211

DOI:

10.17188/1307967


Tags: Gallium(I) germanium(I) telluride

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
-0.240 eV

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

Energy Above Hull / Atom
0.006 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
4.99 g/cm3

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

Decomposes To
GaTe + Ge
Band Gap
0.192 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 35386 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 191.7
C (mp-48) <1 0 1> <0 0 1> 0.012 339.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.014 235.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 177.0
AlN (mp-661) <0 0 1> <0 0 1> 0.016 59.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.017 280.2
BN (mp-984) <0 0 1> <0 0 1> 0.017 103.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.021 191.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.024 150.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.027 150.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.028 221.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.030 309.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 44.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.031 309.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.033 309.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.035 235.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.036 294.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.057 280.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.062 280.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.064 309.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.065 265.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.069 309.7
C (mp-66) <1 0 0> <0 0 1> 0.070 103.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.071 235.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.071 221.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.073 294.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.078 118.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.084 221.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.089 309.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.095 221.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.096 206.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.101 309.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.106 59.0
Cu (mp-30) <1 0 0> <0 0 1> 0.113 103.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.114 59.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.116 118.0
AlN (mp-661) <1 0 1> <0 0 1> 0.117 250.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.119 294.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.122 294.9
Ge (mp-32) <1 0 0> <0 0 1> 0.123 235.9
Si (mp-149) <1 1 0> <0 0 1> 0.124 294.9
Ge (mp-32) <1 1 0> <0 0 1> 0.124 235.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.124 309.7
Cu (mp-30) <1 1 0> <0 0 1> 0.125 73.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.126 59.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.131 103.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.138 265.4
PbSe (mp-2201) <1 1 0> <0 0 1> 0.146 221.2
C (mp-48) <1 1 1> <0 0 1> 0.146 235.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.149 235.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 17 2 -1 0 0
17 77 2 1 0 0
2 2 7 0 0 0
-1 1 0 3 0 0
0 0 0 0 3 -1
0 0 0 0 -1 30
Compliance Tensor Sij (10-12Pa-1)
13.8 -3 -2.8 5.3 0 0
-3 13.8 -2.8 -5.3 0 0
-2.8 -2.8 148.5 0 0 0
5.3 -5.3 0 346.1 0 0
0 0 0 0 346.1 10.6
0 0 0 0 10.6 33.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
13.62
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
17.82 0.00 0.00
0.00 17.82 0.00
0.00 0.00 113.77
Dielectric Tensor εij (total)
20.17 0.00 0.00
0.00 20.17 0.00
0.00 0.00 114.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
49.80
Polycrystalline dielectric constant εpoly
(total)
51.61
Refractive Index n
7.06
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2(CuSe2)3 (mvc-11795) 0.5838 0.082 3
Al2(CuS2)3 (mvc-14082) 0.6141 0.117 3
Cu6As4S9 (mp-28717) 0.5266 0.000 3
Zn(InSe2)2 (mp-34169) 0.5998 0.001 3
Ca2SnS4 (mp-866922) 0.6142 0.192 3
LiFeSiO4 (mp-762837) 0.6670 0.042 4
Li3Mn2(SiO4)2 (mp-769538) 0.6533 0.093 4
Cu6Hg3(AsS3)4 (mp-6287) 0.5694 0.001 4
ZnAgPS4 (mp-558807) 0.6116 0.000 4
ZnCu4(SnSe4)2 (mvc-14983) 0.5749 0.035 4
GaTe (mp-542812) 0.5193 0.000 2
GaSe (mp-568263) 0.5351 0.001 2
SiP (mp-2798) 0.4755 0.000 2
SiAs (mp-1863) 0.4705 0.000 2
GaSe (mp-11342) 0.5404 0.000 2
Li4Mn3P3O12F (mp-762779) 0.7493 0.074 5
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 Ge_d Te
Final Energy/Atom
-3.8383 eV
Corrected Energy
-23.0300 eV
-23.0300 eV = -23.0300 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35386
Submitted by
User remarks:
  • Gallium(I) germanium(I) telluride

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)