Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.122 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoSbO4 + Li2V3CoO8 + Li3SbO4 + LiSbO3 + Sb2O3 |
Band Gap0.055 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 268.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 181.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 123.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 105.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 210.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 210.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 210.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 326.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 210.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 326.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 302.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 302.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 302.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 326.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 210.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 242.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 210.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 326.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 181.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 65.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 302.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 261.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 302.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 181.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 210.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 261.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 181.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 123.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 105.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 210.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 261.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 268.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 302.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 326.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 105.0 |
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 |
---|---|---|---|
Fe2CuO4 (mp-705659) | 0.3243 | 0.589 | 3 |
Li3Mn3O8 (mp-771745) | 0.3284 | 0.311 | 3 |
Ca(MoO2)2 (mvc-10002) | 0.3238 | 0.276 | 3 |
Ca(WO2)2 (mvc-10243) | 0.3076 | 0.458 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2570 | 0.499 | 3 |
Li6Fe3Sb3O16 (mp-771508) | 0.2266 | 0.073 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.2282 | 0.724 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.2380 | 0.057 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.1985 | 0.112 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2286 | 0.230 | 4 |
Si3N4 (mp-641539) | 0.4986 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4569 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5330 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.5193 | 0.060 | 2 |
Fe3O4 (mp-715811) | 0.5360 | 0.037 | 2 |
Li4Cr3Co2Sb3O16 (mp-764773) | 0.0870 | 0.066 | 5 |
Li4Cr3Fe2Sb3O16 (mp-773763) | 0.1178 | 0.592 | 5 |
Li4V3Fe2Sb3O16 (mp-853181) | 0.1057 | 0.341 | 5 |
Li4Mn2V3Sb3O16 (mp-765741) | 0.1139 | 0.118 | 5 |
Li4Fe3Co2Sb3O16 (mp-776141) | 0.1178 | 0.095 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Co Sb O |
Final Energy/Atom-6.3849 eV |
Corrected Energy-198.8067 eV
-198.8067 eV = -178.7760 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.7940 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)