Final Magnetic Moment3.178 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.669 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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 + Li6V3P8O29 + Li11V8(PO4)12 + LiMnPO4 + Li3PO4 |
Band Gap0.169 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 305.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 130.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 261.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 212.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 305.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 106.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 305.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 305.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 229.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 106.3 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 130.1 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 150.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 305.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 305.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 260.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 106.3 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 130.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 152.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 212.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 260.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 305.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 1> | 261.4 |
Si (mp-149) | <1 0 0> | <1 1 0> | 150.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 106.3 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 130.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 260.2 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 261.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 130.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 260.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 152.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 152.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 106.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 305.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 229.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 130.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 76.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 106.3 |
GaSb (mp-1156) | <1 1 1> | <1 0 1> | 130.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.4816 | 0.425 | 3 |
VInO4 (mp-541501) | 0.5133 | 0.020 | 3 |
FeMoO4 (mp-541843) | 0.4916 | 0.399 | 3 |
MgMoO4 (mp-19047) | 0.4919 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4793 | 0.000 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.2059 | 0.041 | 4 |
Li5V4(PO4)6 (mp-853263) | 0.1576 | 0.030 | 4 |
Li3Fe2(PO4)3 (mp-31788) | 0.2239 | 0.167 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.2052 | 0.232 | 4 |
Li3V2(PO4)3 (mp-19615) | 0.1636 | 0.126 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.3605 | 0.724 | 5 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.2454 | 0.023 | 5 |
Li2MnV(PO4)3 (mp-771376) | 0.3532 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.3466 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3081 | 0.026 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4499 | 0.095 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4688 | 0.080 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4180 | 0.081 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.4734 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.4610 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7120 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-7.0558 eV |
Corrected Energy-611.6248 eV
-611.6248 eV = -564.4600 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4549 eV (MP Advanced Correction)
|
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)