Final Magnetic Moment10.969 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-1.946 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + Cu2O3 + CuO + V2O5 |
Band Gap0.000 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/m [12] |
Hall-C 2y |
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 -1> | 199.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 185.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 199.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 199.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 204.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 199.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 185.3 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 199.6 |
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 |
---|---|---|---|
BeAl6O10 (mp-560974) | 0.4650 | 0.001 | 3 |
CoGeO3 (mp-24885) | 0.4609 | 0.063 | 3 |
Mn3V2O8 (mp-19692) | 0.4686 | 0.000 | 3 |
FeGeO3 (mp-25522) | 0.4587 | 0.000 | 3 |
CoGeO3 (mp-561981) | 0.4598 | 0.063 | 3 |
Li5V6(CuO4)6 (mp-775734) | 0.0932 | 0.047 | 4 |
Li4Mn7O9F7 (mp-767099) | 0.4015 | 0.072 | 4 |
Mg3Si(O2F)2 (mp-558458) | 0.3851 | 0.000 | 4 |
Mn3Si(O2F)2 (mp-565600) | 0.4166 | 0.000 | 4 |
Al4Co(BO5)2 (mp-19348) | 0.4301 | 0.118 | 4 |
Al2O3 (mp-759943) | 0.6104 | 0.035 | 2 |
Fe43O64 (mp-705779) | 0.5790 | 0.120 | 2 |
Al2O3 (mp-32570) | 0.6083 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.5959 | 0.225 | 2 |
Fe23O32 (mp-776135) | 0.5790 | 0.110 | 2 |
Li4Mn3Nb3(TeO8)2 (mp-778817) | 0.4843 | 0.231 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.5057 | 0.172 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5069 | 0.000 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.4986 | 0.118 | 5 |
Li4Nb3Co3(TeO8)2 (mp-775693) | 0.5228 | 0.078 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7395 | 0.086 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5629 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.7275 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cu_pv O |
Final Energy/Atom-6.3169 eV |
Corrected Energy-578.1961 eV
-578.1961 eV = -524.3021 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)