Final Magnetic Moment3.014 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 eVThe 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. |
Density8.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaCo + Cr + Co |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 139.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.003 | 163.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.005 | 65.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.008 | 227.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.009 | 196.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.012 | 262.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.017 | 32.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.019 | 229.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.019 | 229.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.020 | 46.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.021 | 163.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.022 | 227.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.024 | 170.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.025 | 185.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.025 | 131.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.026 | 227.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.026 | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.030 | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.031 | 56.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.038 | 185.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.039 | 227.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.039 | 324.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.050 | 229.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.053 | 227.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.057 | 32.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.059 | 32.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.064 | 185.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.064 | 46.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.066 | 46.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.066 | 56.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.077 | 46.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.079 | 262.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.081 | 229.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.091 | 185.4 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.100 | 231.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.102 | 262.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.104 | 231.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.106 | 283.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.107 | 32.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.120 | 46.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.120 | 46.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.123 | 262.3 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.125 | 56.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.125 | 295.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.131 | 32.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.147 | 46.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.149 | 46.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.150 | 278.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.153 | 56.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.159 | 185.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
245 | 175 | 175 | 0 | 0 | 0 |
175 | 245 | 175 | 0 | 0 | 0 |
175 | 175 | 245 | 0 | 0 | 0 |
0 | 0 | 0 | 137 | 0 | 0 |
0 | 0 | 0 | 0 | 137 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -4.3 | -4.3 | 0 | 0 | 0 |
-4.3 | 10.2 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 10.2 | 0 | 0 | 0 |
0 | 0 | 0 | 7.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.3 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV96 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH198 GPa |
Elastic Anisotropy2.68 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2BiAu (mp-567076) | 0.0000 | 0.020 | 3 |
TmInAg2 (mp-569440) | 0.0000 | 0.000 | 3 |
NdInAu2 (mp-568139) | 0.0000 | 0.000 | 3 |
CsK2Sb (mp-581024) | 0.0000 | 0.000 | 3 |
SmInAg2 (mp-568719) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.873 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ga_d Co |
Final Energy/Atom-6.8432 eV |
Corrected Energy-27.3726 eV
Uncorrected energy = -27.3726 eV
Corrected energy = -27.3726 eV
|
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)