Final Magnetic Moment0.701 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-2.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.222 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li6V3P8O29 + LiMnPO4 + Li3PO4 |
Band Gap0.172 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 299.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 164.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 106.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 106.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 299.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 299.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 224.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 299.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 299.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 299.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 106.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 299.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 224.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 224.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 149.8 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 128.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 207.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 255.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 149.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 74.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 106.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 106.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 149.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 299.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 299.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 299.7 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 255.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 256.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 299.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 212.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 299.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 299.7 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 149.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 299.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 299.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 224.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 299.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 106.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 224.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 299.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 74.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 106.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 299.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 224.8 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.3493 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.5016 | 0.069 | 3 |
FeSiO3 (mp-630331) | 0.4480 | 0.038 | 3 |
MgSiO3 (mp-1020125) | 0.4708 | 0.029 | 3 |
MgSiO3 (mp-1020123) | 0.5024 | 0.039 | 3 |
Li3V2(PO4)3 (mp-761376) | 0.1134 | 0.018 | 4 |
Li3Fe2(PO4)3 (mp-504186) | 0.1159 | 0.227 | 4 |
Li3Cr2(PO4)3 (mp-540113) | 0.1782 | 0.000 | 4 |
Li3Co2(PO4)3 (mp-585308) | 0.1759 | 0.091 | 4 |
Li3Ti2(PO4)3 (mp-25935) | 0.1425 | 0.077 | 4 |
Li4NbIn3(PO4)6 (mp-781789) | 0.3440 | 0.004 | 5 |
Li6MnV3(PO4)6 (mp-778914) | 0.1104 | 0.228 | 5 |
Li3MnV(PO4)3 (mp-770222) | 0.3558 | 0.051 | 5 |
Li8TiMn3(PO4)6 (mp-770122) | 0.3203 | 0.035 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.0731 | 0.232 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.5038 | 3.892 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5108 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5054 | 1.367 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.4927 | 0.122 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5151 | 0.101 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5978 | 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-6.8527 eV |
Corrected Energy-595.3801 eV
-595.3801 eV = -548.2188 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4514 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)