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-2.765 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.138 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 Classificationtrivial*
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SubclassificationLCEBR†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 233.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 220.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 233.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 311.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 233.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 311.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 311.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 311.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 135.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 155.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 311.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 311.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 78.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 110.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 311.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 220.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 155.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 110.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 220.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 78.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 155.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 78.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 311.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 233.9 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 155.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 110.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 135.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 233.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 78.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 110.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 155.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 311.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 110.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 155.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 78.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 110.2 |
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 |
---|---|---|---|
Cs3TbF6 (mp-696965) | 0.0558 | 0.000 | 3 |
Ba3WO6 (mp-25172) | 0.1142 | 0.068 | 3 |
Li6Br3N (mp-27508) | 0.1022 | 0.070 | 3 |
V(NF2)3 (mp-1078732) | 0.1609 | 1.442 | 3 |
K3AlF6 (mp-1095079) | 0.1500 | 0.000 | 3 |
Cs2SBrCl6 (mp-989517) | 0.0028 | 0.022 | 4 |
Cs2KTiF6 (mp-6178) | 0.0029 | 0.000 | 4 |
Cs2KMnF6 (mp-561461) | 0.0168 | 0.045 | 4 |
KRb2NiF6 (mp-555464) | 0.0108 | 0.006 | 4 |
KRb2NiF6 (mp-621689) | 0.0087 | 0.006 | 4 |
K2NaVOF5 (mp-690635) | 0.4010 | 0.000 | 5 |
Cs2KZrOF5 (mp-40143) | 0.3430 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.3544 | 0.020 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3465 | 0.006 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.3759 | 0.017 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7123 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: K_sv Rb_sv Co F |
Final Energy/Atom-4.4479 eV |
Corrected Energy-46.3531 eV
-46.3531 eV = -44.4791 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction)
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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)