material

CrCoGe

ID:

mp-10394

DOI:

10.17188/1187088


Tags: High pressure experimental phase Cobalt chromium germanide (1/1/1)

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
-0.085 eV

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

Energy Above Hull / Atom
0.066 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
8.20 g/cm3

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

Decomposes To
Cr3Ge + CoGe + CrCo3
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.004 83.7
Cu (mp-30) <1 1 1> <1 1 0> 0.007 181.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 58.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.013 58.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.014 188.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.014 108.8
Mg (mp-153) <1 0 1> <1 0 0> 0.015 188.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 43.7
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.021 83.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 101.9
Ag (mp-124) <1 1 1> <1 0 0> 0.022 209.3
InAs (mp-20305) <1 0 0> <1 0 1> 0.036 76.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.038 76.5
C (mp-66) <1 0 0> <0 0 1> 0.042 101.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.050 153.0
SiC (mp-8062) <1 0 0> <1 0 1> 0.050 76.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.052 272.1
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.059 181.3
AlN (mp-661) <1 0 1> <1 0 0> 0.060 125.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.061 145.0
TiO2 (mp-390) <0 0 1> <1 1 1> 0.062 273.5
Au (mp-81) <1 1 1> <1 0 0> 0.068 209.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.077 188.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.082 217.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.082 153.0
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.086 181.3
Mg (mp-153) <1 0 0> <1 0 0> 0.091 83.7
ZnO (mp-2133) <1 1 1> <1 1 0> 0.093 253.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.093 108.8
C (mp-66) <1 1 0> <1 1 0> 0.094 36.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.101 108.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.107 108.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.108 189.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.118 108.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.122 76.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.122 276.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.126 108.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.139 108.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.140 251.2
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.141 273.5
Ge (mp-32) <1 1 1> <0 0 1> 0.145 58.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.147 233.0
GaN (mp-804) <1 0 0> <1 0 0> 0.153 83.7
GaSb (mp-1156) <1 0 0> <1 0 1> 0.158 76.5
Ni (mp-23) <1 1 1> <0 0 1> 0.168 189.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.173 108.8
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.183 153.0
GaN (mp-804) <1 0 1> <1 0 0> 0.187 188.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.191 306.0
BN (mp-984) <1 1 1> <1 0 0> 0.195 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 160 97 0 0 0
160 324 97 0 0 0
97 97 247 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.8 -1 0 0 0
-1.8 4.3 -1 0 0 0
-1 -1 4.8 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 12.2
Shear Modulus GV
74 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2In (mp-31348) 0.0050 0.000 2
Gd2In (mp-638079) 0.0065 0.000 2
Dy2In (mp-21351) 0.0068 0.000 2
Sm2Tl (mp-319) 0.0072 0.000 2
Tb2Tl (mp-1704) 0.0074 0.003 2
MnAlPt (mp-10892) 0.0773 0.057 3
FeCoGe (mp-1025047) 0.0527 0.044 3
CoNiSn (mp-20237) 0.0142 0.160 3
MnCoGe (mp-20565) 0.0984 0.015 3
TiGaPt (mp-22662) 0.0334 0.000 3
Ti (mp-72) 0.0684 0.000 1
Hf (mp-1009460) 0.0843 0.042 1
Hg (mp-10861) 0.4899 0.003 1
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: Cr_pv Co Ge_d
Final Energy/Atom
-7.2085 eV
Corrected Energy
-43.2510 eV
-43.2510 eV = -43.2510 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409451
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt chromium germanide (1/1/1)

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)