Final Magnetic Moment1.976 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-1.892 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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 ToCuSO4 + Li2SO4 |
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 MauguinPbcn [60] |
Hall-P 2n 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 132.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 73.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 132.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 219.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 264.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 132.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 264.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 221.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 109.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 132.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 132.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 295.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 295.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 73.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 155.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 221.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 155.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 219.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 295.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 221.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 295.2 |
C (mp-66) | <1 1 1> | <1 0 1> | 132.3 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 155.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 109.8 |
GaSb (mp-1156) | <1 1 1> | <1 0 1> | 132.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 73.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 155.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 295.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 147.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 73.8 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 295.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 295.2 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 155.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 109.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 132.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 147.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 295.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 73.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 264.6 |
ZnTe (mp-2176) | <1 1 1> | <1 0 1> | 132.3 |
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 |
---|---|---|---|
LiV2O5 (mp-777667) | 0.5081 | 0.000 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5336 | 0.007 | 3 |
Cr3(PO4)2 (mp-579247) | 0.4887 | 0.089 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5094 | 0.100 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4881 | 0.142 | 3 |
Li3Cu2(SO4)3 (mp-777767) | 0.3352 | 0.000 | 4 |
Li2Cr2(SO4)3 (mp-770410) | 0.1799 | 0.225 | 4 |
Li3Sb2(PO4)3 (mp-684539) | 0.3976 | 0.044 | 4 |
FeCuPO5 (mp-542159) | 0.4017 | 0.279 | 4 |
Li3Mn2(PO4)3 (mp-695845) | 0.3557 | 0.192 | 4 |
Li4Mn5Co(PO4)6 (mp-765461) | 0.4930 | 0.069 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.4829 | 0.083 | 5 |
Li2Mn2Ni(PO4)3 (mp-775390) | 0.4771 | 0.335 | 5 |
Li2Mn2Co(PO4)3 (mp-763122) | 0.4870 | 0.662 | 5 |
Li4Mn3Ni3(PO4)6 (mp-778341) | 0.4785 | 0.069 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.4854 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5034 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.5157 | 0.095 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.4945 | 1.367 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.5177 | 0.725 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv S O |
Final Energy/Atom-5.7538 eV |
Corrected Energy-478.9585 eV
-478.9585 eV = -437.2871 eV (uncorrected energy) - 41.6714 eV (MP Anion 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)