Final Magnetic Moment0.014 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + Li3PO4 |
Band Gap3.114 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
InP (mp-20351) | <1 1 1> | <0 0 1> | 233.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 311.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 77.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 155.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 155.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 233.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 233.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 233.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 311.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 155.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 233.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 311.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 233.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 155.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 233.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 311.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 311.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 311.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 311.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 311.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 77.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 311.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 311.4 |
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 |
---|---|---|---|
Mn2PO5 (mp-771449) | 0.5984 | 1.293 | 3 |
Fe4P2O9 (mp-637226) | 0.5911 | 0.391 | 3 |
Cr4P2O9 (mp-773396) | 0.6026 | 0.230 | 3 |
Ni4P2O9 (mp-771899) | 0.6161 | 0.037 | 3 |
Na3FeO3 (mp-566513) | 0.5905 | 0.000 | 3 |
Li3Sb2(PO4)3 (mp-759227) | 0.5039 | 0.065 | 4 |
Li3Mn(PO4)2 (mp-762881) | 0.4955 | 0.244 | 4 |
LiMn2PO5 (mp-777069) | 0.5532 | 1.412 | 4 |
Li2CrPO5 (mp-761451) | 0.5482 | 0.146 | 4 |
LiFe4(PO4)3 (mp-540020) | 0.5327 | 0.197 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.5096 | 0.109 | 5 |
Li5VP2(O4F)2 (mp-762793) | 0.5133 | 0.073 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.4966 | 0.036 | 5 |
Li4CoSn3(PO4)4 (mp-762181) | 0.4585 | 0.088 | 5 |
Li4NiSn3(PO4)4 (mp-776804) | 0.4704 | 0.087 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.6138 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.5928 | 0.095 | 6 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.6163 | 0.183 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6219 | 0.778 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.6023 | 0.139 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.4136 eV |
Corrected Energy-285.8578 eV
Uncorrected energy = -269.3698 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -285.8578 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)