material

GeTe

ID:

mp-938

DOI:

10.17188/1272924


Tags: Germanium(II) telluride Germanium telluride (1/1) Germanium telluride (1/1) - alpha

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
-0.091 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
5.91 g/cm3

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

Decomposes To
Stable
Band Gap
0.747 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 [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 201.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.003 201.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 201.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.006 322.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.007 322.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 62.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 62.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 201.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.017 310.0
Si (mp-149) <1 0 0> <1 1 0> 0.017 239.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 108.5
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.019 239.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.021 108.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.021 62.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.022 294.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.022 230.4
CdS (mp-672) <1 0 0> <1 0 0> 0.024 230.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.029 108.5
ZnO (mp-2133) <1 1 0> <1 0 1> 0.031 243.0
Mg (mp-153) <1 1 1> <1 1 0> 0.032 239.4
InP (mp-20351) <1 1 1> <0 0 1> 0.036 62.0
Mg (mp-153) <0 0 1> <0 0 1> 0.037 62.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.044 325.5
GaP (mp-2490) <1 0 0> <1 1 0> 0.046 239.4
CdS (mp-672) <1 1 1> <0 0 1> 0.049 263.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.055 217.0
CdS (mp-672) <0 0 1> <0 0 1> 0.060 15.5
GaN (mp-804) <0 0 1> <0 0 1> 0.060 62.0
C (mp-66) <1 1 1> <0 0 1> 0.061 201.5
Ni (mp-23) <1 0 0> <1 1 1> 0.063 243.9
Cu (mp-30) <1 1 1> <0 0 1> 0.063 201.5
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.065 81.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.068 322.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.071 186.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.073 201.5
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.074 239.4
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.075 319.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.085 201.5
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.085 138.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.086 340.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.090 108.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.094 294.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.095 310.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.099 201.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.103 291.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.104 310.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.108 340.3
BN (mp-984) <1 0 0> <0 0 1> 0.112 372.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.116 322.5
GaN (mp-804) <1 0 1> <0 0 1> 0.124 263.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 17 16 -16 -0 0
17 87 16 16 0 0
16 16 33 -0 -0 0
-16 16 -0 26 0 0
-0 0 -0 0 26 -16
0 0 0 0 -16 35
Compliance Tensor Sij (10-12Pa-1)
15.4 -4.1 -5.5 11.7 0 0
-4.1 15.4 -5.5 -11.7 0 0
-5.5 -5.5 35.2 0 0 0
11.7 -11.7 0 52.3 0 0
0 0 0 0 52.3 23.3
0 0 0 0 23.3 39
Shear Modulus GV
28 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
2.25
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -3.32813 0.19253
0.19253 -0.19253 0.00000 -3.32813 0.00000 0.00000
-0.03080 -0.03080 -2.11687 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.13463 C/m2
Crystallographic Direction vmax
0.00000
0.42857
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ge_d Te
Final Energy/Atom
-3.9736 eV
Corrected Energy
-7.9472 eV
-7.9472 eV = -7.9472 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659808
  • 43202
  • 159907
  • 56038
  • 56039
  • 56040
  • 56041
  • 655497
  • 659805
  • 659806
  • 659807
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)