Final Magnetic Moment1.002 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-2.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.313 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2(SO4)3 + FeSO4 + Li2SO4 |
Band Gap0.198 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 325.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 185.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 195.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 260.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 325.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 195.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 325.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 260.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 325.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 260.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 260.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 195.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 260.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 325.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 195.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 65.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 65.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 65.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 260.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 195.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 260.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 260.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 260.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 325.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 325.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 195.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 325.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 195.2 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.3258 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2082 | 0.079 | 3 |
FePO4 (mp-773675) | 0.4146 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2705 | 0.077 | 3 |
CrCdO4 (mp-19630) | 0.4037 | 0.013 | 3 |
LiV2(SO4)3 (mp-770367) | 0.0844 | 0.011 | 4 |
LiCr2(SO4)3 (mp-770353) | 0.0642 | 0.178 | 4 |
LiMn2(SO4)3 (mp-770141) | 0.0813 | 0.016 | 4 |
LiNi2(SO4)3 (mp-770176) | 0.0859 | 0.026 | 4 |
LiCo2(SO4)3 (mp-770035) | 0.0536 | 0.156 | 4 |
Ti3NbV2(PO4)6 (mp-775658) | 0.1923 | 0.037 | 5 |
Ti3V2P6WO24 (mp-779079) | 0.2089 | 0.035 | 5 |
Ti3Mn2Nb(PO4)6 (mp-776888) | 0.2066 | 0.037 | 5 |
TiZnMo(PO4)3 (mvc-9207) | 0.2165 | 0.010 | 5 |
TiZnP3WO12 (mvc-9230) | 0.2160 | 0.063 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5534 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.5896 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3337 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5630 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6227 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv S O |
Final Energy/Atom-5.9464 eV |
Corrected Energy-242.6014 eV
Uncorrected energy = -214.0714 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 (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -242.6014 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)