material

MgCo2

ID:

mp-864931

DOI:

10.17188/1310240


Material Details

Final Magnetic Moment
10.471 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
-0.031 eV

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

Energy Above Hull / Atom
0.000 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
5.94 g/cm3

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

Decomposes To
Stable
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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 182.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 182.2
GaN (mp-804) <1 1 0> <1 1 0> 0.003 263.1
GaN (mp-804) <1 0 0> <1 0 0> 0.003 151.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 60.7
GaN (mp-804) <1 0 1> <1 0 1> 0.003 172.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 161.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.013 263.1
C (mp-48) <0 0 1> <0 0 1> 0.013 141.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.015 263.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.022 263.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.024 141.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.026 189.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.026 275.3
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.027 265.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.031 263.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.034 131.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.034 263.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.040 263.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.041 101.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.041 182.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.044 263.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.046 131.6
GaN (mp-804) <1 1 1> <1 1 1> 0.046 275.3
AlN (mp-661) <1 1 0> <1 1 0> 0.050 328.9
GaTe (mp-542812) <0 0 1> <0 0 1> 0.051 303.6
C (mp-66) <1 1 1> <0 0 1> 0.051 263.1
CdS (mp-672) <0 0 1> <0 0 1> 0.053 60.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.058 341.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.058 197.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.063 189.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.066 141.7
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.073 215.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.080 189.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.081 215.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.081 364.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.081 189.9
Mg (mp-153) <0 0 1> <0 0 1> 0.084 60.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.084 20.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.085 263.1
InP (mp-20351) <1 1 1> <0 0 1> 0.086 60.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.092 242.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.101 328.9
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.103 275.3
Mg (mp-153) <1 1 0> <1 1 0> 0.105 263.1
Mg (mp-153) <1 0 0> <1 0 0> 0.105 151.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.109 182.2
TePb (mp-19717) <1 1 0> <1 0 1> 0.111 301.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.112 151.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.114 323.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 85 73 0 0 0
85 195 73 0 -0 0
73 73 215 -0 0 0
0 0 -0 53 0 0
0 -0 0 0 53 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.4 -1.5 0 0 0
-2.4 6.7 -1.5 0 0 0
-1.5 -1.5 5.7 0 0 0
0 0 0 18.9 0 0
0 0 0 0 18.9 0
0 0 0 0 0 18.1
Shear Modulus GV
57 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
39
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Co
Final Energy/Atom
-5.3020 eV
Corrected Energy
-63.6242 eV
-63.6242 eV = -63.6242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)