material

CrCo
ID:

mp-1010071
DOI:

10.17188/1326839

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase Cobalt chromium (1/1)

Material Details

Final Magnetic Moment
2.958 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.169 eV

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

Energy Above Hull / Atom
0.172 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
7.95 g/cm3

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

Decomposes To
CrCo3 + Cr
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 224.4
GaTe (mp-542812) <0 0 1> <1 0 0> 226.8
NaCl (mp-22862) <1 0 0> <1 0 0> 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 45.8
NaCl (mp-22862) <1 1 1> <1 1 1> 56.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 72.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 103.1
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 126.2
TePb (mp-19717) <1 1 1> <1 1 1> 224.4
LaF3 (mp-905) <0 0 1> <1 1 1> 182.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 22.9
GaSb (mp-1156) <1 1 0> <1 1 0> 217.6
MgO (mp-1265) <1 0 0> <1 0 0> 72.9
Ni (mp-23) <1 1 1> <1 0 0> 170.1
MgO (mp-1265) <1 1 0> <1 1 0> 103.1
TiO2 (mp-390) <0 0 1> <1 0 0> 72.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 126.0
Al (mp-134) <1 0 0> <1 0 0> 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 105.3
Si (mp-149) <1 1 0> <1 1 0> 126.0
Al (mp-134) <1 1 0> <1 1 0> 22.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 105.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 182.4
PbSe (mp-2201) <1 1 0> <1 1 0> 217.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 283.5
Cu (mp-30) <1 0 0> <1 0 0> 64.8
Te2W (mp-22693) <1 0 1> <1 0 0> 202.5
GaTe (mp-542812) <1 0 -1> <1 1 0> 229.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 283.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 64.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 126.2
KCl (mp-23193) <1 0 0> <1 0 0> 40.5
CdS (mp-672) <1 0 0> <1 0 0> 202.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 45.8
PbS (mp-21276) <1 0 0> <1 0 0> 72.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 16.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 234.9
PbS (mp-21276) <1 1 0> <1 1 0> 103.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 45.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 286.3
SiC (mp-7631) <1 0 0> <1 0 0> 234.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 274.9
InSb (mp-20012) <1 1 0> <1 1 0> 126.0
AlN (mp-661) <1 0 0> <1 1 1> 140.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 224.4
ZnO (mp-2133) <1 1 0> <1 1 0> 91.6
Ni (mp-23) <1 1 0> <1 1 0> 34.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 263.4
C (mp-66) <1 0 0> <1 0 0> 64.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
293 169 169 0 0 0
169 293 169 0 0 0
169 169 293 0 0 0
0 0 0 150 0 0
0 0 0 0 150 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.2 -2.2 0 0 0
-2.2 5.9 -2.2 0 0 0
-2.2 -2.2 5.9 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
115 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
AgN (mvc-11196) 0.0000 1.641 2
DyAu (mp-11240) 0.0000 0.030 2
GaIr (mp-11388) 0.0000 0.000 2
BaCd (mp-527) 0.0000 0.000 2
DyPd (mp-2226) 0.0000 0.000 2
PaAlRu2 (mp-865149) 0.0000 0.000 3
YDyHg2 (mp-971799) 0.0000 0.005 3
BeSiRu2 (mp-867835) 0.0000 0.000 3
BeVOs2 (mp-867275) 0.0000 0.000 3
BeSiNi2 (mp-865792) 0.0000 0.000 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.098 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.035 1
Al (mp-998860) 0.0000 0.095 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
Final Energy/Atom
-8.2046 eV
Corrected Energy
-16.4091 eV
-16.4091 eV = -16.4091 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 187979
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt chromium (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)