Final Magnetic Moment3.000 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-2.706 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li11V8(PO4)12 + Li6V3P8O29 + VPO4 |
Band Gap0.913 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 129.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 105.5 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 129.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 150.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 210.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 105.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 210.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 259.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 129.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 301.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 226.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 105.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 129.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 301.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 105.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 105.5 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 129.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 150.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 259.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 150.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 301.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 259.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 260.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 301.9 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 210.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 301.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 301.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 259.6 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 259.6 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 259.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 226.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 150.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 75.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 210.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 226.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 210.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 210.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 105.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 226.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 226.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 301.9 |
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 |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.6232 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.5660 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.6451 | 0.069 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6452 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6597 | 0.007 | 3 |
Li3V2(PO4)3 (mp-997536) | 0.2797 | 0.043 | 4 |
Li5V4(PO4)6 (mp-771281) | 0.2655 | 0.057 | 4 |
Li5V4(PO4)6 (mp-853263) | 0.2886 | 0.030 | 4 |
Li2Mn2(PO4)3 (mp-762743) | 0.2634 | 0.017 | 4 |
Li11V8(PO4)12 (mp-849384) | 0.2228 | 0.000 | 4 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.4471 | 0.023 | 5 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.4578 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-771376) | 0.4576 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.4213 | 0.036 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.4068 | 0.057 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.5045 | 3.892 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5769 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5751 | 0.059 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5968 | 3.909 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-743387) | 0.6005 | 0.023 | 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-7.2222 eV |
Corrected Energy-595.4623 eV
Uncorrected energy = -548.8863 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.700 eV/atom x 8.0 atoms) = -13.6000 eV
Corrected energy = -595.4623 eV
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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)