material

Cr3Co

ID:

mp-1025503

DOI:

10.17188/1355503


Material Details

Final Magnetic Moment
0.005 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
0.240 eV

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

Energy Above Hull / Atom
0.240 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
7.81 g/cm3

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

Decomposes To
Cr + Co
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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <1 0 1> <1 0 1> -4.781 152.6
KCl (mp-23193) <1 0 0> <0 0 1> -3.607 201.4
InAs (mp-20305) <1 0 0> <0 0 1> -3.515 111.9
ZnTe (mp-2176) <1 0 0> <0 0 1> -3.473 111.9
BaF2 (mp-1029) <1 0 0> <0 0 1> -3.412 201.4
SiC (mp-8062) <1 0 0> <0 0 1> -3.353 111.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> -2.960 91.6
LiTaO3 (mp-3666) <1 1 1> <1 1 1> -2.020 127.0
SiC (mp-7631) <1 1 1> <1 0 1> -1.791 244.1
Mg (mp-153) <1 0 1> <1 0 1> -1.781 152.6
LiNbO3 (mp-3731) <1 1 1> <1 1 1> -1.497 127.0
LiNbO3 (mp-3731) <1 1 0> <1 1 0> -1.434 251.6
KCl (mp-23193) <1 1 0> <1 1 1> -1.362 169.4
BN (mp-984) <1 1 0> <0 0 1> -1.280 67.1
C (mp-48) <1 0 0> <0 0 1> -1.209 156.6
CdS (mp-672) <1 0 1> <1 1 0> -1.087 287.6
LiTaO3 (mp-3666) <1 1 0> <1 1 0> -1.049 251.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> -0.938 169.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> -0.844 169.4
TiO2 (mp-2657) <0 0 1> <1 0 1> -0.796 152.6
TePb (mp-19717) <1 0 0> <1 0 1> -0.758 305.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> -0.730 169.4
MgF2 (mp-1249) <1 0 1> <1 0 1> -0.722 183.1
CdTe (mp-406) <1 0 0> <1 0 1> -0.716 305.2
GaP (mp-2490) <1 1 0> <0 0 1> -0.702 335.6
InSb (mp-20012) <1 0 0> <1 0 1> -0.692 305.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> -0.667 287.6
MgF2 (mp-1249) <0 0 1> <1 0 1> -0.659 152.6
BN (mp-984) <0 0 1> <1 0 1> -0.628 91.6
LaAlO3 (mp-2920) <0 0 1> <1 0 1> -0.617 274.7
Bi2Se3 (mp-541837) <1 0 1> <1 1 0> -0.613 251.6
Fe2O3 (mp-24972) <1 1 1> <1 1 1> -0.603 127.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> -0.570 287.6
CaF2 (mp-2741) <1 1 0> <0 0 1> -0.551 335.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> -0.536 71.9
Al (mp-134) <1 1 0> <1 1 0> -0.534 71.9
LaF3 (mp-905) <1 0 0> <0 0 1> -0.523 268.5
Te2Mo (mp-602) <1 1 1> <1 1 0> -0.506 287.6
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.489 143.8
GaAs (mp-2534) <1 1 0> <1 1 0> -0.469 143.8
Te2W (mp-22693) <0 0 1> <1 0 1> -0.465 244.1
TeO2 (mp-2125) <0 0 1> <1 1 0> -0.454 287.6
MoS2 (mp-1434) <1 0 1> <1 1 1> -0.447 211.7
CdWO4 (mp-19387) <1 1 1> <1 1 1> -0.439 254.1
GaTe (mp-542812) <1 0 0> <1 1 0> -0.438 179.7
Ge (mp-32) <1 1 0> <1 1 0> -0.428 143.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.419 335.6
BN (mp-984) <1 0 0> <1 0 1> -0.398 152.6
LiF (mp-1138) <1 1 0> <1 1 0> -0.380 71.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> -0.377 287.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-130 671 197 0 -0 -0
671 -130 197 0 -0 -0
197 197 320 0 0 0
0 0 0 2 0 -0
-0 -0 0 0 2 0
-0 -0 0 -0 0 -401
Compliance Tensor Sij (10-12Pa-1)
1 2.3 -2 0 0 0
2.3 1 -2 0 0 0
-2 -2 5.6 0 0 0
0 0 0 593.1 0 0
0 0 0 0 593.1 0
0 0 0 0 0 -2.5
Shear Modulus GV
-146 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
-71 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
-180.21
Poisson's Ratio
0.66

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Co
Final Energy/Atom
-8.7665 eV
Corrected Energy
-70.1321 eV
-70.1321 eV = -70.1321 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Pauling file
  • MP user submission

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)