Final Magnetic Moment3.000 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 / Atom-2.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2WO6 + Ca3WO6 + V2O3 + W |
Band Gap1.009 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 26.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 80.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 133.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 30.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 93.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 219.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 26.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 87.2 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 153.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 247.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 31.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 43.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 61.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 189.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 92.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 26.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 107.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 267.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 218.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 248.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 80.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 93.2 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 257.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 130.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 107.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 305.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 186.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 216.2 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 204.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 339.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 43.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 154.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 131.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 247.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 339.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 154.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 174.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 185.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 218.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 133.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 174.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 187.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 216.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.6 |
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 |
---|---|---|---|
CoPbO3 (mp-770488) | 0.2376 | 0.142 | 3 |
RbTlF3 (mp-998434) | 0.3083 | 0.042 | 3 |
BaTbO3 (mp-20129) | 0.3190 | 0.088 | 3 |
CaTiO3 (mp-556003) | 0.3241 | 0.011 | 3 |
SrZrO3 (mp-1080575) | 0.3200 | 0.006 | 3 |
Ca2CrWO6 (mvc-5908) | 0.2186 | 0.034 | 4 |
Ca2MoWO6 (mvc-5988) | 0.2765 | 0.028 | 4 |
Sr2TaInO6 (mp-1078748) | 0.3453 | 0.000 | 4 |
Sr2GdRuO6 (mp-1080787) | 0.2954 | 0.000 | 4 |
Ca2CrWO6 (mvc-16529) | 0.1814 | 0.034 | 4 |
Pb3O4 (mp-636813) | 0.5962 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6434 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.6383 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6374 | 0.009 | 2 |
NaNd3Ti3MnO12 (mp-694881) | 0.3321 | 0.216 | 5 |
Na5Ce3Ti6Nb2O24 (mp-691045) | 0.3517 | 0.000 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.2932 | 0.038 | 5 |
SrLiPrTeO6 (mp-39144) | 0.3511 | 0.023 | 5 |
CaLaMnFeO6 (mp-41963) | 0.3537 | 0.065 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv W_pv O |
Final Energy/Atom-7.3376 eV |
Corrected Energy-83.6232 eV
-83.6232 eV = -73.3765 eV (uncorrected energy) - 6.0330 eV (MP Advanced Correction) - 4.2137 eV (MP Anion 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)