Final Magnetic Moment0.403 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-0.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3m [221] |
Hall-P 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> | 0.000 | 104.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.005 | 60.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.006 | 85.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.012 | 134.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.016 | 76.0 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.021 | 151.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.023 | 85.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.023 | 186.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.023 | 34.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.024 | 67.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.025 | 87.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.026 | 60.5 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 0> | 0.026 | 221.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.026 | 94.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.027 | 85.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.031 | 33.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.032 | 268.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.035 | 87.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.042 | 161.5 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.042 | 313.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.044 | 104.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.048 | 87.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.050 | 199.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.051 | 87.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.061 | 141.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.062 | 186.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.062 | 167.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.064 | 151.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.067 | 133.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.070 | 34.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.070 | 60.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.070 | 34.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.073 | 46.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.074 | 235.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.074 | 85.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.076 | 60.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.077 | 33.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.080 | 53.7 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.080 | 228.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.081 | 85.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.083 | 76.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.084 | 104.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.089 | 60.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.097 | 87.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.099 | 46.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.105 | 215.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.108 | 107.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.114 | 104.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.115 | 152.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.116 | 180.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
309 | 138 | 138 | 0 | 0 | 0 |
138 | 309 | 138 | 0 | 0 | 0 |
138 | 138 | 309 | 0 | 0 | 0 |
0 | 0 | 0 | 146 | 0 | 0 |
0 | 0 | 0 | 0 | 146 | 0 |
0 | 0 | 0 | 0 | 0 | 146 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 4.5 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV122 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR195 GPa |
Shear Modulus GVRH118 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.021 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
CaIn (mp-20263) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Co |
Final Energy/Atom-5.7297 eV |
Corrected Energy-11.4595 eV
-11.4595 eV = -11.4595 eV (uncorrected energy)
|
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)