Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.224 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlCo + C + 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 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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 69.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 156.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 110.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.002 | 176.4 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.002 | 168.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.006 | 346.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.008 | 124.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 176.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.017 | 69.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.020 | 346.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.033 | 124.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.038 | 249.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.038 | 110.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.039 | 346.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.039 | 27.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.046 | 58.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.047 | 346.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.057 | 83.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.061 | 39.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.063 | 221.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.073 | 352.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.082 | 176.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.087 | 124.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.090 | 333.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.095 | 48.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.104 | 55.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.109 | 207.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.111 | 207.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.112 | 333.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.116 | 156.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.136 | 156.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.140 | 221.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.150 | 72.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.162 | 27.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.170 | 235.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.173 | 176.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.190 | 333.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.202 | 137.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.202 | 207.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.215 | 215.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.216 | 24.0 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.225 | 313.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.226 | 124.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.227 | 207.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.229 | 72.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.234 | 58.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.239 | 274.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.247 | 78.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.248 | 352.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.263 | 333.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
454 | 124 | 124 | 0 | 0 | 0 |
124 | 454 | 124 | 0 | 0 | 0 |
124 | 124 | 454 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.5 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.9 | 0 | 0 |
0 | 0 | 0 | 0 | 10.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV121 GPa |
Bulk Modulus KV234 GPa |
Shear Modulus GR112 GPa |
Bulk Modulus KR234 GPa |
Shear Modulus GVRH116 GPa |
Bulk Modulus KVRH234 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaPdO3 (mp-976968) | 0.0000 | 0.260 | 3 |
MnZnO3 (mp-1016932) | 0.0000 | 0.561 | 3 |
VCdO3 (mp-1016904) | 0.0000 | 0.285 | 3 |
MgIrO3 (mp-1016826) | 0.0000 | 0.784 | 3 |
KCrO3 (mp-1076732) | 0.0000 | 0.390 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.409 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.371 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.360 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Co C |
Final Energy/Atom-7.0831 eV |
Corrected Energy-35.4154 eV
-35.4154 eV = -35.4154 eV (uncorrected energy)
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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)