Final Magnetic Moment0.000 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-2.525 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + Mn3(PO4)2 |
Band Gap1.583 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 146.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 222.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 177.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 222.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 222.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 296.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 222.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 296.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 89.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 296.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 296.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 267.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 222.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 222.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 267.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 89.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 146.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 178.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 222.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 267.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 222.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 296.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 267.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 89.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 222.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 267.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 222.0 |
C (mp-48) | <1 0 1> | <0 1 0> | 296.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 267.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 177.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 222.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 148.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 161.6 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 296.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 296.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 267.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 89.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 267.4 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 222.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 296.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 222.0 |
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 |
---|---|---|---|
YTcN3 (mp-989640) | 0.5262 | 0.021 | 3 |
YWN3 (mp-989615) | 0.5311 | 0.000 | 3 |
YMoN3 (mp-989604) | 0.5271 | 0.000 | 3 |
Cr(AgO2)2 (mp-557056) | 0.4780 | 0.023 | 3 |
Mn(AgO2)2 (mp-554049) | 0.5365 | 0.185 | 3 |
LiCu4(PO4)3 (mp-761193) | 0.4186 | 0.087 | 4 |
Li2Mn3(PO4)3 (mp-778864) | 0.4086 | 0.039 | 4 |
Na3In2(AsO4)3 (mp-22804) | 0.4159 | 0.000 | 4 |
LiCrPO4 (mp-761397) | 0.4457 | 0.079 | 4 |
LiFe4(PO4)3 (mp-540020) | 0.3064 | 0.050 | 4 |
Li6MnV3(PO4)6 (mp-764970) | 0.4815 | 0.055 | 5 |
Li3MnV(PO4)3 (mp-780477) | 0.4797 | 0.065 | 5 |
Li3MnV(PO4)3 (mp-779239) | 0.4729 | 0.062 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4373 | 0.080 | 5 |
Li6MnV3(PO4)6 (mp-779407) | 0.4707 | 0.056 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6111 | 0.091 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6146 | 0.081 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6374 | 0.096 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5121 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5881 | 0.399 | 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-7.4756 eV |
Corrected Energy-329.3250 eV
-329.3250 eV = -299.0232 eV (uncorrected energy) - 16.8550 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)