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-2.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbO2 |
Band Gap0.455 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 253.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 253.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 253.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 193.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 253.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 253.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 253.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 253.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 253.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 193.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 239.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 253.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 253.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 253.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 193.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 253.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 193.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 239.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 253.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 193.0 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 253.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 193.0 |
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 |
---|---|---|---|
NbFeO4 (mp-34591) | 0.3697 | 0.034 | 3 |
TaFeO4 (mp-39933) | 0.3746 | 0.034 | 3 |
VOF (mp-768032) | 0.3738 | 0.035 | 3 |
NbFeO4 (mp-691132) | 0.3827 | 0.034 | 3 |
TaFeO4 (mp-694839) | 0.3818 | 0.034 | 3 |
LiMn2OF5 (mp-767727) | 0.4738 | 0.109 | 4 |
LiVOF3 (mp-764787) | 0.3736 | 0.017 | 4 |
LiV3O5F3 (mp-764776) | 0.4040 | 0.047 | 4 |
LiV3O5F3 (mp-764754) | 0.4553 | 0.053 | 4 |
InCu(MoO4)2 (mp-618075) | 0.4256 | 0.037 | 4 |
VO2 (mp-1094031) | 0.4062 | 0.018 | 2 |
NbO2 (mp-557057) | 0.1283 | 0.000 | 2 |
TaO2 (mp-510) | 0.1160 | 0.060 | 2 |
TcO2 (mp-33137) | 0.4035 | 0.000 | 2 |
ReO2 (mp-1095546) | 0.4023 | 0.076 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-9.1020 eV |
Corrected Energy-458.8805 eV
Uncorrected energy = -436.8965 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -458.8805 eV
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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)