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 OrderingAFM |
Formation Energy / Atom-2.895 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2O5 + VO2 |
Band Gap1.852 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 [1] |
HallP 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> | <0 1 0> | 321.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 237.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 281.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 142.4 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 310.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 120.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 200.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 237.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 116.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 263.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 306.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 29.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 142.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 257.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 332.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 237.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 142.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 47.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 142.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 -1> | 155.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 131.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 263.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 259.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 218.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 321.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 262.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 321.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 120.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 237.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 284.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 87.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 263.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 175.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 306.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 200.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 175.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 306.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 142.4 |
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 |
---|---|---|---|
MgBiF5 (mvc-3430) | 0.4818 | 0.075 | 3 |
Mn5OF11 (mp-767182) | 0.4006 | 0.056 | 3 |
NbAsO4 (mp-770219) | 0.4725 | 0.038 | 3 |
MnV4O12 (mp-762803) | 0.4740 | 0.069 | 3 |
Ta2SnO6 (mp-556489) | 0.4676 | 0.000 | 3 |
LiV4O5F7 (mp-776708) | 0.3117 | 0.042 | 4 |
LiV4O5F7 (mp-776893) | 0.3648 | 0.049 | 4 |
LiV4O5F7 (mp-849984) | 0.3259 | 0.040 | 4 |
LiV4O5F7 (mp-782711) | 0.3297 | 0.041 | 4 |
LiV4O5F7 (mp-782707) | 0.2778 | 0.094 | 4 |
Nb2O5 (mp-604) | 0.5393 | 0.017 | 2 |
V5O12 (mp-777580) | 0.3957 | 0.071 | 2 |
V2O5 (mp-542844) | 0.5925 | 0.061 | 2 |
Ta2O5 (mp-10390) | 0.4429 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.6342 | 0.112 | 2 |
CsMnMo(OF)3 (mp-699398) | 0.7450 | 0.070 | 5 |
LiNbTe2WO12 (mp-764339) | 0.6796 | 0.022 | 5 |
RbNiW(OF)3 (mp-694996) | 0.7425 | 0.079 | 5 |
LiVTe2WO12 (mp-770705) | 0.6530 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.5625 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Nb_pv V_pv O |
Final Energy/Atom-8.7042 eV |
Corrected Energy-316.1631 eV
-316.1631 eV = -295.9441 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.3640 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)