Final Magnetic Moment18.536 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-0.191 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. |
Density9.77 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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 109.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 188.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 109.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 188.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 218.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 218.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 218.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 109.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 188.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 154.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 188.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 218.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 109.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 154.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 188.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 218.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co21(B3Mo)2 (mp-542728) | 0.0432 | 0.000 | 3 |
Co21(B3W)2 (mp-672221) | 0.0414 | 0.000 | 3 |
Al3(Ni10B3)2 (mp-505472) | 0.0836 | 0.000 | 3 |
Al3(Co10B3)2 (mp-505537) | 0.0932 | 0.006 | 3 |
Ga3(Ni10B3)2 (mp-977324) | 0.0851 | 0.000 | 3 |
Co23B6 (mp-639154) | 0.0663 | 0.018 | 2 |
Fe23B6 (mp-542758) | 0.1271 | 0.022 | 2 |
Mn23C6 (mp-542830) | 0.1737 | 0.000 | 2 |
Cr23C6 (mp-723) | 0.0402 | 0.000 | 2 |
Ni23B6 (mp-20962) | 0.0511 | 0.026 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Re_pv B |
Final Energy/Atom-7.5791 eV |
Corrected Energy-219.7931 eV
-219.7931 eV = -219.7931 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)