Final Magnetic Moment7.000 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-2.714 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + LiVPO5 + Li3V2(PO4)3 |
Band Gap0.859 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 131.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 229.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 130.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 211.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 186.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 150.7 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 105.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.5 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 131.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.0 |
Mg (mp-153) | <1 0 1> | <1 1 -1> | 150.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 261.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 150.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 130.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 130.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 105.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 105.9 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 130.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.0 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 150.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 261.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 261.3 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 105.9 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 150.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 105.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 105.9 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 130.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 150.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 211.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 263.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 153.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.0 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 261.3 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 263.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 214.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 150.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 306.0 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.5749 | 0.027 | 3 |
MgV3O8 (mp-767796) | 0.5806 | 0.007 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5466 | 0.008 | 3 |
MgV3O8 (mp-705857) | 0.5729 | 0.006 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5616 | 0.008 | 3 |
Li3Cr2(PO4)3 (mp-775597) | 0.2394 | 0.006 | 4 |
Li5V4(PO4)6 (mp-853263) | 0.2182 | 0.008 | 4 |
Li3Cr2(PO4)3 (mp-540129) | 0.2329 | 0.007 | 4 |
Li11V8(PO4)12 (mp-849384) | 0.2390 | 0.003 | 4 |
Li3V2(PO4)3 (mp-19615) | 0.2324 | 0.000 | 4 |
Li6Mn3Nb(PO4)6 (mp-850496) | 0.3821 | 0.065 | 5 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.2930 | 0.025 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3003 | 0.012 | 5 |
Li6TiNi3(PO4)6 (mp-850943) | 0.4053 | 0.079 | 5 |
Li6Mn3P6WO24 (mp-769612) | 0.4084 | 0.079 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5360 | 0.065 | 6 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4222 | 0.100 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4716 | 0.087 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-743387) | 0.5337 | 0.013 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5242 | 0.100 | 6 |
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-7.1553 eV |
Corrected Energy-605.2776 eV
-605.2776 eV = -558.1117 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)