Final Magnetic Moment6.000 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-2.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSO4 + Li2SO4 |
Band Gap2.774 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 303.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 151.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 151.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 151.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 151.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 151.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 75.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 303.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 227.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 303.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 151.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 227.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 75.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 151.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 303.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 303.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 75.8 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5764 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4533 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.4900 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.4745 | 0.007 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5745 | 0.142 | 3 |
Li2Mn2(SO4)3 (mp-704145) | 0.1280 | 0.001 | 4 |
Li2V2(SO4)3 (mp-850938) | 0.1221 | 0.031 | 4 |
Li2Ni2(SO4)3 (mp-764857) | 0.0685 | 0.038 | 4 |
Li2Cu2(SO4)3 (mp-851105) | 0.1521 | 0.030 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.2683 | 0.232 | 4 |
Li5Fe3Cu2(PO4)6 (mp-776934) | 0.3698 | 0.068 | 5 |
Li4NbIn3(PO4)6 (mp-781789) | 0.3307 | 0.004 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.3560 | 0.102 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3361 | 0.057 | 5 |
Li5Fe3Ni2(PO4)6 (mp-776686) | 0.3624 | 0.052 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4265 | 3.892 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4405 | 3.909 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.4305 | 0.122 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.4379 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.4387 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co S O |
Final Energy/Atom-6.0408 eV |
Corrected Energy-1022.4408 eV
Uncorrected energy = -918.2088 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.687 eV/atom x 96.0 atoms) = -65.9520 eV
Composition-based energy adjustment (-1.638 eV/atom x 16.0 atoms) = -26.2080 eV
Corrected energy = -1022.4408 eV
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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)