Final Magnetic Moment8.011 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-2.570 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + Li3PO4 |
Band Gap1.175 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 108.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 129.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 129.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 260.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 297.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 260.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 217.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 108.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 217.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 167.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 129.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 297.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 217.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 217.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.4 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 108.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.1 |
C (mp-66) | <1 1 0> | <1 0 -1> | 108.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 223.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 74.4 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 258.4 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 129.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 148.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 258.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 129.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 129.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 217.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 258.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 148.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 297.5 |
Au (mp-81) | <1 0 0> | <0 1 1> | 260.6 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 217.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 74.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 129.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 258.4 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 258.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 297.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 223.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 258.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 148.8 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 108.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 217.8 |
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 |
---|---|---|---|
Mn7(PO4)6 (mp-770696) | 0.5389 | 0.010 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5519 | 0.007 | 3 |
Mn4(PO4)3 (mp-540522) | 0.4932 | 0.035 | 3 |
Cr2P2O7 (mp-705599) | 0.5318 | 0.000 | 3 |
Mg2V2O7 (mp-32500) | 0.5061 | 0.000 | 3 |
Li3Mn2(PO4)3 (mp-773727) | 0.3676 | 0.004 | 4 |
Li4Mn2(PO4)3 (mp-851002) | 0.3930 | 0.024 | 4 |
Li3Ni2(PO4)3 (mp-504271) | 0.3577 | 0.065 | 4 |
LiTiPO5 (mp-559441) | 0.3954 | 0.013 | 4 |
Li3Mn2(PO4)3 (mp-31969) | 0.3127 | 0.192 | 4 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.5280 | 0.023 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.4547 | 0.197 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.4898 | 0.083 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.5271 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.5449 | 0.000 | 5 |
Li2MnVP2(O4F)2 (mp-777436) | 0.6013 | 0.150 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.5864 | 0.101 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.5732 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5623 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.5921 | 0.083 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.9635 eV |
Corrected Energy-604.2354 eV
-604.2354 eV = -557.0787 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 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)