Final Magnetic Moment2.002 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-1.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSO4 + Li2SO4 |
Band Gap2.704 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 228.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 191.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 105.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 228.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 105.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 257.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 304.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 210.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 210.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 226.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 105.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 304.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 161.5 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 105.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 304.2 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 105.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 152.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 304.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 210.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 105.1 |
C (mp-48) | <0 0 1> | <1 0 -1> | 105.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 304.2 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 257.2 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 152.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 207.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 304.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 105.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 304.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 128.6 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 228.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 76.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 105.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 152.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 210.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 226.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 161.5 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-31005) | 0.4097 | 0.019 | 3 |
Mn7(PO4)6 (mp-770696) | 0.4349 | 0.010 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4801 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.4839 | 0.007 | 3 |
Cr7(PO4)6 (mp-505154) | 0.4458 | 0.002 | 3 |
Li2Fe2(SO4)3 (mp-770309) | 0.0600 | 0.189 | 4 |
Li2Mn2(SO4)3 (mp-770262) | 0.1761 | 0.013 | 4 |
Li2Ni2(SO4)3 (mp-770109) | 0.0571 | 0.086 | 4 |
Fe5Cu2(PO4)6 (mp-566675) | 0.4127 | 0.194 | 4 |
Li2V2(SO4)3 (mp-566770) | 0.1274 | 0.127 | 4 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.4813 | 0.101 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.5010 | 0.039 | 5 |
Li6CrSn3(PO4)6 (mp-771364) | 0.5054 | 0.117 | 5 |
Li8VNi3(PO4)6 (mp-765328) | 0.4969 | 0.067 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.4949 | 0.000 | 5 |
LiVFeP2(HO5)2 (mp-767445) | 0.5259 | 0.019 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.5245 | 0.039 | 6 |
LiVFeP2(HO5)2 (mp-765317) | 0.5155 | 0.152 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.5082 | 0.027 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5340 | 0.101 | 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-5.9584 eV |
Corrected Energy-252.4784 eV
Uncorrected energy = -226.4204 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -252.4784 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)