Final Magnetic Moment25.032 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-2.444 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + MnO2 + LiNi2P3O10 + LiPO3 + O2 |
Band Gap0.000 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 147.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 300.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 255.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 300.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 129.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 165.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 102.5 |
Al (mp-134) | <1 1 1> | <0 1 1> | 255.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 300.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 205.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 127.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 300.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 147.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 255.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 300.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 102.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 225.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 225.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 225.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 258.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 147.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 147.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.0 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 147.0 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 127.5 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 127.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 127.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 205.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 102.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 210.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 102.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 150.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 300.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 210.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 300.6 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 255.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 102.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 127.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 102.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 225.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 255.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 258.5 |
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 |
---|---|---|---|
Li4V5O12 (mp-851075) | 0.5370 | 0.069 | 3 |
Fe4(PO4)3 (mp-31780) | 0.6422 | 0.007 | 3 |
FeSiO3 (mp-510602) | 0.6293 | 0.017 | 3 |
FeSiO3 (mp-562679) | 0.6299 | 0.017 | 3 |
Cr4(PO4)3 (mp-31658) | 0.6648 | 0.100 | 3 |
Li9Mn7(PO4)12 (mp-778041) | 0.1949 | 0.050 | 4 |
Li9Fe7(PO4)12 (mp-777004) | 0.1069 | 0.034 | 4 |
LiTi2(PO4)3 (mp-759377) | 0.5155 | 0.002 | 4 |
Li2V2(PO4)3 (mp-32521) | 0.4720 | 0.014 | 4 |
LiCo2(PO4)3 (mp-764732) | 0.4667 | 0.171 | 4 |
Li8MnNi7(PO4)12 (mp-777316) | 0.1738 | 0.073 | 5 |
Li8Mn7V(PO4)12 (mp-781083) | 0.1634 | 0.010 | 5 |
Li8Mn7Co(PO4)12 (mp-763533) | 0.1845 | 0.104 | 5 |
Li8TiMn7(PO4)12 (mp-776113) | 0.0958 | 0.006 | 5 |
Li8Fe7Sb(PO4)12 (mp-776746) | 0.1697 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv P O |
Final Energy/Atom-6.9178 eV |
Corrected Energy-573.3917 eV
-573.3917 eV = -525.7518 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.9300 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)