Final Magnetic Moment1.324 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-2.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + CoPO4 + LiPO3 + LiCoPO4 + 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 149.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 104.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 129.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 104.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 129.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 209.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 149.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 258.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 209.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 258.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 227.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 129.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 209.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 104.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 129.4 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 149.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 303.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 104.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 104.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 129.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 209.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 104.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 261.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 104.8 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 129.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 104.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 261.1 |
C (mp-48) | <0 0 1> | <0 1 1> | 258.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.5 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 258.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 151.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 258.9 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 211.9 |
Si (mp-149) | <1 0 0> | <1 1 0> | 149.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 149.2 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.5786 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.4926 | 0.425 | 3 |
Li4V5O12 (mp-851075) | 0.5910 | 0.069 | 3 |
FeSiO3 (mp-562679) | 0.6011 | 0.017 | 3 |
MnSiO3 (mp-25041) | 0.5928 | 0.016 | 3 |
Li2Fe2(PO4)3 (mp-851285) | 0.3544 | 0.341 | 4 |
Li9Mn7(PO4)12 (mp-778041) | 0.1429 | 0.050 | 4 |
Li9Fe7(PO4)12 (mp-777004) | 0.2068 | 0.034 | 4 |
Li2V2(PO4)3 (mp-32521) | 0.2947 | 0.014 | 4 |
LiCo2(PO4)3 (mp-764732) | 0.3317 | 0.171 | 4 |
Li8Mn7Cr(PO4)12 (mp-776829) | 0.1037 | 0.008 | 5 |
Li8Mn7Co(PO4)12 (mp-763533) | 0.1003 | 0.104 | 5 |
Li8VFe7(PO4)12 (mp-762604) | 0.1410 | 0.000 | 5 |
Li8Mn7Fe(PO4)12 (mp-776668) | 0.1008 | 0.008 | 5 |
Li8Fe7Sb(PO4)12 (mp-776746) | 0.1298 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6974 | 0.193 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7112 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6564 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6910 | 0.331 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6537 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co P O |
Final Energy/Atom-6.5253 eV |
Corrected Energy-544.4290 eV
-544.4290 eV = -495.9202 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 14.7989 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)