Final Magnetic Moment7.998 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-2.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiPO3 + O2 |
Band Gap0.909 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 148.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 105.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 105.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 128.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.7 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 148.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.4 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.7 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 210.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 257.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 257.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 151.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 151.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 75.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 303.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 75.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 151.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 303.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 227.8 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 303.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 151.9 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 148.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 183.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 75.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 105.2 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 128.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 210.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 105.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 303.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 227.8 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 105.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 128.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 303.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgV3O8 (mp-767796) | 0.6011 | 0.002 | 3 |
LiV2O5 (mp-777667) | 0.5642 | 0.000 | 3 |
Cr6P7O24 (mp-504359) | 0.5959 | 0.021 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5849 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6029 | 0.007 | 3 |
Li3Mn2(PO4)3 (mp-763800) | 0.2329 | 0.019 | 4 |
Li3Fe2(PO4)3 (mp-762826) | 0.1587 | 0.004 | 4 |
Li3V2(PO4)3 (mp-997536) | 0.2323 | 0.004 | 4 |
Li3Fe2(PO4)3 (mp-31788) | 0.2115 | 0.000 | 4 |
Li3Fe2(PO4)3 (mp-19570) | 0.1694 | 0.001 | 4 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.3234 | 0.023 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.4308 | 0.071 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.4398 | 0.066 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3146 | 0.013 | 5 |
Li5Fe3Ni2(PO4)6 (mp-776686) | 0.4347 | 0.054 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4798 | 0.099 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5108 | 0.085 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.5208 | 0.133 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5051 | 0.099 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5139 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.5444 eV |
Corrected Energy-572.2524 eV
-572.2524 eV = -523.5505 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 14.9920 eV (MP Advanced Correction)
|
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)