Final Magnetic Moment5.032 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-2.527 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + LiMnPO4 + LiSn2(PO4)3 + Li3PO4 |
Band Gap2.569 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 237.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 268.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 219.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 219.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 158.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 237.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 237.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 73.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 217.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 317.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 158.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 316.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 238.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 219.3 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 219.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 237.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 73.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 292.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 237.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 201.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 216.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 237.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 238.2 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 127.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 237.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 73.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 292.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 237.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 216.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 127.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 219.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 219.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 268.0 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 254.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 219.3 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 219.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 219.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 201.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 237.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 292.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 201.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 292.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 219.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 219.3 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 238.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 -1 0> | 217.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 317.6 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 158.1 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 237.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5744 | 0.018 | 3 |
Mn6P7O24 (mp-504168) | 0.5997 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.5869 | 0.021 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4687 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.4798 | 0.007 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.3690 | 0.243 | 4 |
Li3Fe2(PO4)3 (mp-775523) | 0.4076 | 0.211 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.4000 | 0.216 | 4 |
Li5V(PO4)3 (mp-763444) | 0.3977 | 0.093 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.3519 | 0.052 | 4 |
Li6VSn3(PO4)6 (mp-775752) | 0.1607 | 0.080 | 5 |
Li6CrSn3(PO4)6 (mp-771364) | 0.1738 | 0.118 | 5 |
Li6MnV3(PO4)6 (mp-763723) | 0.2754 | 0.164 | 5 |
Li6Mn3Ni(PO4)6 (mp-770421) | 0.2703 | 0.049 | 5 |
Li4Fe5Sb(PO4)6 (mp-777213) | 0.2711 | 0.083 | 5 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.3026 | 0.081 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.3259 | 0.101 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.3033 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.3494 | 0.083 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.3500 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d P O |
Final Energy/Atom-6.6604 eV |
Corrected Energy-284.9538 eV
-284.9538 eV = -266.4180 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 1.6809 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)