Final Magnetic Moment3.316 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-2.663 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO4 + Li3PO4 |
Band Gap0.007 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 263.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 131.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 131.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 107.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 107.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 131.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 215.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 263.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 263.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 216.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 264.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 131.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 215.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 107.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.6 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 131.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 153.1 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 152.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 263.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 107.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 131.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 152.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 215.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 152.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 263.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 152.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 215.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 153.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 107.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 131.8 |
C (mp-48) | <0 0 1> | <1 0 -1> | 215.8 |
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 |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.4591 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.4988 | 0.133 | 3 |
FeMoO4 (mp-541843) | 0.4934 | 0.399 | 3 |
MgMoO4 (mp-19047) | 0.4905 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4841 | 0.000 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.3023 | 0.041 | 4 |
Li2V2(PO4)3 (mp-853258) | 0.3025 | 0.085 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.2981 | 0.022 | 4 |
Li2Nb2(PO4)3 (mp-776371) | 0.3061 | 0.109 | 4 |
Li3V2(PO4)3 (mp-778305) | 0.2553 | 0.134 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.3870 | 0.724 | 5 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.3722 | 0.240 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.2952 | 0.057 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3761 | 0.026 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.3801 | 0.017 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.5019 | 0.095 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4697 | 0.080 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5143 | 0.081 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5042 | 1.367 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.5281 | 0.122 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7309 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.0492 eV |
Corrected Energy-611.1021 eV
-611.1021 eV = -563.9362 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4560 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)