material

Co2Ge

ID:

mp-1667

DOI:

10.17188/1192096

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in volume during relaxation.
  4. Large change in b lattice parameter during relaxation.

Tags: Cobalt germanium (2/1)

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.093 eV

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

Energy Above Hull / Atom
0.052 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
9.08 g/cm3

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

Decomposes To
Co + CoGe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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) <1 0 0> <0 0 1> 0.000 125.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.003 140.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 264.0
GaTe (mp-542812) <1 0 0> <1 1 1> 0.009 224.8
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.010 174.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.013 180.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.013 321.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.015 264.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.020 112.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.021 222.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.032 180.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.036 321.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.050 180.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.051 261.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.055 139.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.058 281.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.058 140.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.059 48.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.060 222.3
Al (mp-134) <1 0 0> <1 0 1> 0.063 48.8
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.067 97.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.071 264.0
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.072 174.0
NaCl (mp-22862) <1 0 0> <1 0 1> 0.072 97.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.073 125.0
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.079 73.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.080 333.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.081 122.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.086 200.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.091 55.6
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.099 187.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.106 140.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.112 219.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.114 180.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.123 222.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.127 219.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.131 321.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.135 73.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.135 317.5
BN (mp-984) <1 0 1> <0 0 1> 0.138 222.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.143 73.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.148 160.7
AlN (mp-661) <1 1 1> <1 1 1> 0.151 112.4
Ni (mp-23) <1 0 0> <0 0 1> 0.159 97.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.161 97.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.164 317.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.166 264.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.170 83.4
ZnO (mp-2133) <0 0 1> <1 0 1> 0.173 122.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.179 180.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 227 97 -0 0 0
227 307 97 -0 0 0
97 97 351 0 -0 0
-0 -0 0 35 0 0
0 0 -0 0 35 -0
0 0 0 0 -0 40
Compliance Tensor Sij (10-12Pa-1)
7.2 -5.2 -0.6 0 0 0
-5.2 7.2 -0.6 0 0 0
-0.6 -0.6 3.2 0 0 0
0 0 0 28.5 0 0
0 0 0 0 28.5 0
0 0 0 0 0 24.8
Shear Modulus GV
58 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
1.64
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Co Ge_d
Final Energy/Atom
-6.3739 eV
Corrected Energy
-38.2437 eV
-38.2437 eV = -38.2437 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623433
  • 623418
  • 623430
  • 108289

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)