Final Magnetic Moment1.000 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-2.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + Li3VO4 + LiAl5O8 + VO2 |
Band Gap0.384 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2GeO4 (mp-5909) | 0.2017 | 0.000 | 3 |
Li2WO4 (mp-18902) | 0.2213 | 0.015 | 3 |
Be2GeO4 (mp-768285) | 0.2222 | 0.000 | 3 |
Be(GaO2)2 (mp-757917) | 0.2084 | 0.000 | 3 |
Li2MoO4 (mp-25080) | 0.2203 | 0.000 | 3 |
LiCoSiO4 (mp-764945) | 0.2364 | 0.041 | 4 |
LiGaGeO4 (mp-8702) | 0.1225 | 0.000 | 4 |
LiAlVO4 (mp-770509) | 0.0979 | 0.066 | 4 |
LiGaSiO4 (mp-18147) | 0.2416 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.0776 | 0.027 | 4 |
Ge3N4 (mp-672289) | 0.3564 | 0.000 | 2 |
Si3N4 (mp-988) | 0.3313 | 0.000 | 2 |
Si3N4 (mp-2245) | 0.3523 | 0.000 | 2 |
CN2 (mp-1077595) | 0.3033 | 0.697 | 2 |
Ge3N4 (mp-13852) | 0.3083 | 0.002 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.5022 | 0.000 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.4888 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.4189 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.4812 | 0.000 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.5048 | 0.001 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6311 | 0.004 | 6 |
C (mp-680372) | 0.6849 | 0.407 | 1 |
C (mp-568028) | 0.7500 | 0.529 | 1 |
C (mp-568410) | 0.5244 | 0.506 | 1 |
C (mp-1008374) | 0.3483 | 0.437 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Al V_pv O |
Final Energy/Atom-7.0655 eV |
Corrected Energy-323.6959 eV
-323.6959 eV = -296.7489 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.0920 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)