material

CoGe
ID:

mp-10692
DOI:

10.17188/1187295

Tags: High pressure experimental phase Cobalt germanide (1/1) - HP, HT Cobalt germanide (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.210 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
8.75 g/cm3

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

Decomposes To
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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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 ↑ ↓

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%)

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]
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.000 334.9
Ni (mp-23) <1 1 1> <1 1 1> 0.000 149.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 193.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 43.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 60.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 193.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 172.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 243.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.005 243.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.007 91.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.010 236.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.011 193.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.013 261.0
Ag (mp-124) <1 0 0> <1 0 0> 0.017 86.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 37.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.018 21.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.019 261.0
Cu (mp-30) <1 1 0> <1 1 0> 0.026 334.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.027 91.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.028 111.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.056 243.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.059 129.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.060 261.0
NaCl (mp-22862) <1 0 0> <1 1 1> 0.069 261.0
Au (mp-81) <1 0 0> <1 0 0> 0.072 86.1
Al (mp-134) <1 1 0> <1 1 0> 0.075 91.3
Al (mp-134) <1 1 1> <1 1 1> 0.075 111.9
C (mp-48) <0 0 1> <1 1 1> 0.079 37.3
BN (mp-984) <0 0 1> <1 1 1> 0.080 149.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.091 334.9
Au (mp-81) <1 1 0> <1 1 0> 0.108 274.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.117 186.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.118 193.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.120 91.3
AlN (mp-661) <1 1 0> <1 1 0> 0.125 243.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.132 243.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.133 43.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.137 186.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.138 193.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.144 261.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.145 60.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.154 107.7
C (mp-48) <1 0 1> <1 0 0> 0.155 323.0
AlN (mp-661) <0 0 1> <1 1 1> 0.163 111.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.164 121.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.167 261.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.170 37.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.179 91.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.187 150.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.187 107.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
243 114 114 0 0 0
114 243 114 0 0 0
114 114 243 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.9 -1.9 0 0 0
-1.9 5.9 -1.9 0 0 0
-1.9 -1.9 5.9 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
77 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeGe (mp-21255) 0.0564 0.029 2
CrGe (mp-20861) 0.1269 0.091 2
GaPt (mp-1025551) 0.1121 0.000 2
MnGe (mp-1078464) 0.0742 0.000 2
FeSi (mp-871) 0.0221 0.000 2
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: Co Ge_d
Final Energy/Atom
-6.0767 eV
Corrected Energy
-48.6136 eV
-48.6136 eV = -48.6136 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 623422
  • 52963
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt germanide (1/1)

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)