material

Cu2GeTe3

ID:

mp-12806

DOI:

10.17188/1189208


Tags: Dicopper(I) germanium 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
-0.095 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
5.85 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
GaN (mp-804) <0 0 1> <1 1 0> 0.000 188.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.000 282.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.000 282.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.007 336.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.013 188.2
Mg (mp-153) <1 0 1> <0 0 1> 0.016 207.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.029 233.1
Au (mp-81) <1 1 1> <0 0 1> 0.030 181.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.033 77.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.044 151.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.046 94.1
Ag (mp-124) <1 1 1> <0 0 1> 0.051 181.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.052 282.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.055 207.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.055 151.9
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.064 306.4
InP (mp-20351) <1 1 0> <1 0 0> 0.068 151.9
C (mp-66) <1 1 1> <0 1 0> 0.070 111.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.074 310.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.074 111.1
GaSe (mp-1943) <1 1 0> <0 0 1> 0.080 233.1
Mg (mp-153) <1 0 0> <0 0 1> 0.082 336.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.089 310.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.089 362.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.092 277.7
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.106 277.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.106 277.7
Ni (mp-23) <1 0 0> <0 0 1> 0.110 207.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.112 233.1
GaN (mp-804) <1 0 1> <0 0 1> 0.115 207.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.117 227.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.119 284.9
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.122 306.4
Mg (mp-153) <0 0 1> <0 1 0> 0.124 277.7
BN (mp-984) <0 0 1> <0 0 1> 0.127 77.7
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.132 306.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.132 166.6
GaN (mp-804) <1 0 0> <0 0 1> 0.132 336.7
C (mp-66) <1 0 0> <0 1 0> 0.133 166.6
Ge (mp-32) <1 0 0> <0 1 0> 0.133 166.6
AlN (mp-661) <1 1 1> <0 0 1> 0.134 259.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.136 77.7
Al (mp-134) <1 1 0> <0 0 1> 0.141 207.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.147 306.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.147 207.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.149 277.7
GaAs (mp-2534) <1 0 0> <0 1 0> 0.152 166.6
C (mp-48) <0 0 1> <0 0 1> 0.160 181.3
Ni (mp-23) <1 1 0> <0 0 1> 0.160 51.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.163 282.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 35 44 0 0 0
35 86 25 0 0 0
44 25 82 0 0 0
0 0 0 15 0 0
0 0 0 0 29 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
27.9 -7.7 -12.6 0 0 0
-7.7 14.8 -0.5 0 0 0
-12.6 -0.5 19.1 0 0 0
0 0 0 65.7 0 0
0 0 0 0 34.4 0
0 0 0 0 0 33
Shear Modulus GV
24 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ge_d Te
Final Energy/Atom
-3.8029 eV
Corrected Energy
-22.8173 eV
-22.8173 eV = -22.8173 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151872

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)