Final Magnetic Moment1.823 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density2.92 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 Gap0.215 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 129.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 166.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 104.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 104.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 128.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 209.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 257.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 257.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 297.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 104.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 209.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 257.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 128.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 297.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 209.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 209.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 297.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 257.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 104.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 104.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 223.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 74.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 104.8 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 128.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 104.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 104.8 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 128.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 104.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 128.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 209.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 257.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 148.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 297.9 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 257.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 257.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 259.4 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.4109 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.3410 | 0.425 | 3 |
FeMoO4 (mp-541843) | 0.4098 | 0.398 | 3 |
MgMoO4 (mp-19047) | 0.4007 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4141 | 0.000 | 3 |
Li2Fe2(PO4)3 (mp-851285) | 0.2247 | 0.341 | 4 |
LiSn2(PO4)3 (mp-760231) | 0.2724 | 0.009 | 4 |
LiV2(PO4)3 (mp-540147) | 0.2718 | 0.084 | 4 |
LiMo2(PO4)3 (mp-32104) | 0.2668 | 0.001 | 4 |
Li2V2(PO4)3 (mp-32521) | 0.2211 | 0.014 | 4 |
V4O9 (mp-715664) | 0.7404 | 0.116 | 2 |
MoO2 (mvc-6944) | 0.7396 | 0.387 | 2 |
Li2ZrFe(PO4)3 (mp-767488) | 0.2391 | 0.170 | 5 |
Li8Fe7Sn(PO4)12 (mp-777579) | 0.2217 | 0.159 | 5 |
Li8Fe7Co(PO4)12 (mp-781112) | 0.2345 | 0.015 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.2274 | 0.017 | 5 |
Li8NbFe7(PO4)12 (mp-776163) | 0.2308 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5554 | 0.193 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5559 | 3.909 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4698 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4935 | 0.028 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5078 | 0.015 | 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-7.1404 eV |
Corrected Energy-589.8358 eV
-589.8358 eV = -542.6698 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)