Final Magnetic Moment5.000 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-2.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2V3SnO8 |
Band Gap0.648 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 219.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 219.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 207.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 219.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 103.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 104.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 103.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 208.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 207.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 219.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 103.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 127.5 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 103.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 207.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 219.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 292.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 219.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 292.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 207.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 73.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 127.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 73.1 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 103.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.9 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 103.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 219.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 255.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 207.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 73.1 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 103.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 208.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 292.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 292.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.9 |
Au (mp-81) | <1 0 0> | <0 1 1> | 103.5 |
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 |
---|---|---|---|
Li4Ti5O12 (mp-685194) | 0.1988 | 0.000 | 3 |
Al2CuO4 (mp-532426) | 0.2005 | 0.073 | 3 |
Al2CuO4 (mp-530977) | 0.1985 | 0.067 | 3 |
Li(FeO2)2 (mp-774279) | 0.2020 | 0.080 | 3 |
Li6Ti9O20 (mp-768114) | 0.1991 | 0.009 | 3 |
Li2Fe3CuO8 (mp-774280) | 0.1651 | 0.317 | 4 |
Li2V3CoO8 (mp-762378) | 0.1595 | 0.224 | 4 |
Li2Fe3SnO8 (mp-864004) | 0.1612 | 0.373 | 4 |
LiV2O3F (mp-765255) | 0.1886 | 0.077 | 4 |
Li2V3FeO8 (mp-776146) | 0.1471 | 0.015 | 4 |
Fe3O4 (mp-715491) | 0.3280 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3315 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.3095 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3512 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3543 | 0.037 | 2 |
Li4Ti3Cr3(NiO8)2 (mp-782652) | 0.2020 | 0.071 | 5 |
Li4Ti3V3(FeO8)2 (mp-773674) | 0.2139 | 0.042 | 5 |
Li4Nb2Cr3Co3O16 (mp-766632) | 0.2086 | 0.054 | 5 |
Li4Ti3Fe3(NiO8)2 (mp-851004) | 0.2095 | 0.225 | 5 |
Li4Ti3Nb2Cr3O16 (mp-776857) | 0.1888 | 0.164 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6189 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6207 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6279 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6269 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6237 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Sn_d O |
Final Energy/Atom-6.9540 eV |
Corrected Energy-432.0811 eV
-432.0811 eV = -389.4239 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 20.1840 eV (MP Advanced 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)