Final Magnetic Moment24.000 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-2.841 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 |
Band Gap2.052 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 103.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 112.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 206.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 206.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 91.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 112.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 227.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 182.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 227.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 162.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 227.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 136.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 227.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 227.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 227.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 182.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 225.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 136.7 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 225.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 318.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 273.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 318.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 225.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 91.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 136.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 136.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 225.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 182.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 227.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 273.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 136.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 103.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 103.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 182.2 |
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 |
---|---|---|---|
LiFePO4 (mp-18951) | 0.1305 | 0.015 | 4 |
LiFePO4 (mp-705312) | 0.1246 | 0.015 | 4 |
LiFeSiO4 (mp-762643) | 0.1663 | 0.034 | 4 |
LiFeSiO4 (mp-766664) | 0.0789 | 0.035 | 4 |
LiVSiO4 (mp-767075) | 0.1675 | 0.011 | 4 |
Mn2O3 (mp-779818) | 0.5638 | 0.070 | 2 |
Fe43O64 (mp-705779) | 0.5694 | 0.088 | 2 |
Al2O3 (mp-7048) | 0.5123 | 0.009 | 2 |
Fe5O8 (mp-543082) | 0.5701 | 0.440 | 2 |
Ga2O3 (mp-886) | 0.5011 | 0.000 | 2 |
AlPdO3 (mp-776116) | 0.4494 | 0.156 | 3 |
Li2SO4 (mp-558382) | 0.3078 | 0.055 | 3 |
AlCoO3 (mp-773272) | 0.4458 | 0.083 | 3 |
Li2FeF4 (mp-777588) | 0.3201 | 0.102 | 3 |
LiVF3 (mp-782665) | 0.4698 | 0.054 | 3 |
Na2TiZn2SiO7 (mp-13810) | 0.5427 | 0.000 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.5417 | 0.027 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.4597 | 0.023 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.5019 | 0.022 | 5 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.4767 | 0.032 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7387 | 0.010 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.3644 eV |
Corrected Energy-672.5055 eV
-672.5055 eV = -618.6116 eV (uncorrected energy) - 33.7099 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)