Final Magnetic Moment2.000 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 / Atom0.068 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.268 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + KSn |
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 |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 105.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 299.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 299.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 224.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 211.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 211.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 299.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 211.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 299.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 129.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 224.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 299.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 224.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 299.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 211.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 149.5 |
Au (mp-81) | <1 0 0> | <1 1 1> | 259.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 224.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 299.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 211.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 224.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 224.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 149.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 149.5 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 259.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 299.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 149.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 149.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 299.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 211.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 149.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 74.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 105.7 |
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 |
---|---|---|---|
Al2Cu (mp-985806) | 0.0982 | 0.000 | 2 |
Li2O (mp-1960) | 0.0993 | 0.000 | 2 |
UO2 (mp-1597) | 0.0822 | 0.000 | 2 |
NdO2 (mp-754125) | 0.0993 | 0.090 | 2 |
Cs2Se (mp-1011695) | 0.0555 | 0.000 | 2 |
CeTh9O20 (mp-760080) | 0.0847 | 0.002 | 3 |
YTh9O20 (mp-676264) | 0.0837 | 0.019 | 3 |
Ce9GdO20 (mp-675102) | 0.0924 | 0.015 | 3 |
Ce9YO20 (mp-677131) | 0.0919 | 0.020 | 3 |
K8N3O (mp-1019800) | 0.0917 | 0.551 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sn_d |
Final Energy/Atom-2.0007 eV |
Corrected Energy-6.0022 eV
-6.0022 eV = -6.0022 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)