material

GeTe

ID:

mp-2612

DOI:

10.17188/1201108


Tags: Germanium(II) telluride - HT Germanium telluride (1/1) Germanium(II) 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
Unknown
Formation Energy / Atom
-0.075 eV

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

Energy Above Hull / Atom
0.016 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
6.13 g/cm3

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

Decomposes To
GeTe
Band Gap
0.363 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 153.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.002 62.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.002 51.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 36.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 144.4
GaN (mp-804) <0 0 1> <1 1 1> 0.004 62.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 72.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 51.1
Cu (mp-30) <1 1 0> <1 1 0> 0.007 204.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 36.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.019 216.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.023 216.6
C (mp-48) <0 0 1> <1 0 0> 0.025 252.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.030 324.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.037 102.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.044 72.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.047 306.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.053 288.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.055 288.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.057 288.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.061 250.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.075 250.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.081 204.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.088 252.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.093 252.7
Ni (mp-23) <1 0 0> <1 1 0> 0.096 255.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.097 144.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.100 324.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.117 252.7
Al (mp-134) <1 1 1> <1 1 1> 0.132 250.1
InP (mp-20351) <1 1 1> <1 1 1> 0.141 62.5
Al (mp-134) <1 1 0> <1 1 0> 0.142 204.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.144 312.7
InP (mp-20351) <1 1 0> <1 1 0> 0.151 51.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.159 288.8
Al (mp-134) <1 0 0> <1 0 0> 0.170 144.4
C (mp-66) <1 0 0> <1 0 0> 0.175 324.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.176 324.9
InP (mp-20351) <1 0 0> <1 0 0> 0.181 36.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.181 153.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.185 252.7
CdS (mp-672) <0 0 1> <1 1 1> 0.186 62.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.206 187.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.221 153.2
Ni (mp-23) <1 1 1> <1 1 1> 0.243 62.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.246 288.8
Ni (mp-23) <1 1 0> <1 1 0> 0.261 51.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.263 187.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.295 180.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.300 324.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 -2 -2 0 0 0
-2 147 -2 0 0 0
-2 -2 147 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
6.8 0.1 0.1 0 0 0
0.1 6.8 0.1 0 0 0
0.1 0.1 6.8 0 0 0
0 0 0 38.3 0 0
0 0 0 0 38.3 0
0 0 0 0 0 38.3
Shear Modulus GV
45 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ge_d Te
Final Energy/Atom
-3.9575 eV
Corrected Energy
-31.6603 eV
-31.6603 eV = -31.6603 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 659811
  • 56037
  • 56042
  • 601079
  • 602124
  • 600823
  • 638007
  • 638010
  • 638011
  • 601149

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)