Final Magnetic Moment1.999 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-2.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Li3VO4 |
Band Gap1.223 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 168.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 109.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 280.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 269.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 283.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 230.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 135.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 314.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 212.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 269.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 307.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 269.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 230.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 230.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 314.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 168.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 230.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 230.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 230.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 224.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 230.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 337.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 168.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 168.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 230.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 280.8 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 179.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 280.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 168.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 168.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 224.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 209.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 209.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.2 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 212.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 307.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 262.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 262.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.4 |
Al (mp-134) | <1 0 0> | <1 1 0> | 230.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 209.9 |
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 |
---|---|---|---|
YWN3 (mp-989615) | 0.4977 | 0.000 | 3 |
MgSiO3 (mp-603930) | 0.4622 | 0.008 | 3 |
MgSiO3 (mp-5026) | 0.4353 | 0.007 | 3 |
MgSiO3 (mp-5834) | 0.5023 | 0.026 | 3 |
MgSiO3 (mp-4321) | 0.5009 | 0.018 | 3 |
LiV2NiO6 (mp-771667) | 0.2321 | 0.218 | 4 |
Li3V4FeO12 (mp-775471) | 0.2788 | 0.057 | 4 |
Li2V5CuO12 (mp-776487) | 0.1435 | 0.178 | 4 |
Li2MnV5O12 (mp-776140) | 0.2536 | 0.305 | 4 |
Li3V4NiO12 (mp-771792) | 0.2524 | 0.115 | 4 |
CrO2 (mvc-11581) | 0.7276 | 0.351 | 2 |
VO2 (mp-777469) | 0.7461 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6970 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6306 | 0.387 | 2 |
Li2MnV4CuO12 (mp-775648) | 0.3199 | 0.270 | 5 |
Li2V4CrCuO12 (mp-779968) | 0.1670 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.2786 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.3062 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.2786 | 0.064 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6435 | 0.029 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6229 | 0.080 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6377 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6290 | 0.034 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6550 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O |
Final Energy/Atom-7.0773 eV |
Corrected Energy-158.3837 eV
-158.3837 eV = -141.5462 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.4100 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)