Final Magnetic Moment1.000 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-3.073 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Ba2VP2O9 + Ca2P2O7 |
Band Gap2.557 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 318.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 209.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 104.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 107.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 107.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 318.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 107.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 318.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 212.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 237.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 209.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 209.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 106.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 265.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 318.4 |
C (mp-66) | <1 0 0> | <1 0 1> | 126.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 318.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 106.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 318.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 237.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 318.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 104.9 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 209.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 212.2 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 237.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 212.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 265.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 53.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 318.4 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 212.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 209.8 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 237.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 318.4 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 237.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 318.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 318.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 318.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 159.2 |
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 |
---|---|---|---|
SrMo2(AsO6)2 (mp-555824) | 0.6311 | 0.035 | 4 |
K10MgMo7O27 (mp-568561) | 0.5919 | 0.008 | 4 |
K10MnMo7O27 (mp-566664) | 0.5686 | 0.075 | 4 |
K8Th(MoO4)6 (mp-566531) | 0.6433 | 0.009 | 4 |
K4MoS3O14 (mp-565884) | 0.6712 | 0.000 | 4 |
ThV2O7 (mp-704544) | 0.6710 | 0.050 | 3 |
Sm2Mo4O15 (mp-542291) | 0.5949 | 0.000 | 3 |
Tl4Mo5O17 (mp-567267) | 0.5690 | 0.000 | 3 |
Gd2Mo4O15 (mp-566780) | 0.5946 | 0.009 | 3 |
Nd2Mo4O15 (mp-542290) | 0.5911 | 0.000 | 3 |
BaCaVP2O9 (mvc-16553) | 0.0109 | 0.003 | 5 |
K6Na2V2S7O30 (mp-704360) | 0.6298 | 0.002 | 5 |
ZnAsHPbO5 (mp-510279) | 0.7200 | 0.000 | 5 |
Sb2H30C9(NCl3)3 (mp-709030) | 0.6859 | 0.065 | 5 |
Ba2CaV2(P2O9)2 (mvc-12280) | 0.6084 | 0.017 | 5 |
RbC2S2N(OF)4 (mp-559029) | 0.7420 | 0.252 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7385 | 0.111 | 6 |
BH11C4NClF4 (mp-559235) | 0.7325 | 0.113 | 6 |
FeH14C4NOF4 (mp-566219) | 0.7198 | 0.109 | 6 |
VH14C4NO2F3 (mp-565487) | 0.6832 | 0.116 | 6 |
K2Mo2H12C4N(OF3)3 (mp-744190) | 0.7230 | 0.279 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv Ca_sv V_pv P O |
Final Energy/Atom-7.3851 eV |
Corrected Energy-445.5762 eV
-445.5762 eV = -413.5657 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 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)