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-1.739 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInH12(NF2)3 + Na3InF6 |
Band Gap5.008 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 307.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 108.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 307.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 153.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 217.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 217.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 307.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 108.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 133.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 266.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 217.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 153.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 217.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 108.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 153.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 108.7 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 133.1 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 217.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 307.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 108.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 230.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 307.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 230.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 108.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 133.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 230.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 108.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 133.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 108.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 230.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 108.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 307.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 133.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 153.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 307.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 307.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 307.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 307.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 153.7 |
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 |
---|---|---|---|
K2SO4 (mp-677242) | 0.6450 | 0.014 | 3 |
AsCl2F3 (mp-23444) | 0.6448 | 0.000 | 3 |
NbPCl10 (mp-27787) | 0.6358 | 0.000 | 3 |
TaPCl10 (mp-27788) | 0.6526 | 0.000 | 3 |
UPCl10 (mp-540927) | 0.6300 | 0.000 | 3 |
SiH8(NF3)2 (mp-759722) | 0.6982 | 0.000 | 4 |
SbP(Cl2F3)2 (mp-559301) | 0.5616 | 0.095 | 4 |
TiH8(NF3)2 (mp-696590) | 0.6411 | 0.017 | 4 |
MgPHO9 (mp-632723) | 0.6581 | 0.860 | 4 |
MgPHO9 (mp-720260) | 0.6342 | 0.862 | 4 |
PCl5 (mp-23228) | 0.6149 | 0.000 | 2 |
PCl5 (mp-569410) | 0.6865 | 0.006 | 2 |
NaCrH8(NF3)2 (mp-976447) | 0.3823 | 0.013 | 5 |
Na6S2ClO8F (mp-23657) | 0.5102 | 0.000 | 5 |
NaGaH8(NF3)2 (mp-865095) | 0.3807 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv In_d H N F |
Final Energy/Atom-4.7620 eV |
Corrected Energy-85.7168 eV
-85.7168 eV = -85.7168 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)