Final Magnetic Moment32.005 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-2.788 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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 ToLi2Si2O5 + V2O3 |
Band Gap2.674 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 MauguinCc [9] |
HallC 2yc |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 175.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 179.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 179.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 175.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 175.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 175.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 179.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 179.4 |
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 |
---|---|---|---|
LiCoSiO4 (mp-762978) | 0.1075 | 0.060 | 4 |
LiFePO4 (mp-585433) | 0.1188 | 0.007 | 4 |
LiVSiO4 (mp-850501) | 0.0699 | 0.065 | 4 |
LiFeSiO4 (mp-762925) | 0.0474 | 0.014 | 4 |
LiFeSiO4 (mp-762893) | 0.0492 | 0.014 | 4 |
Cr3N4 (mp-1014369) | 0.5049 | 0.083 | 2 |
Si3N4 (mp-2245) | 0.5244 | 0.000 | 2 |
Ge3N4 (mp-672289) | 0.5443 | 0.000 | 2 |
Ge3N4 (mp-13852) | 0.6439 | 0.002 | 2 |
C3N4 (mp-9410) | 0.5867 | 0.288 | 2 |
Li2SO4 (mp-4556) | 0.3137 | 0.000 | 3 |
Zn2SiO4 (mp-1020594) | 0.3615 | 0.010 | 3 |
Ga3NO3 (mp-754335) | 0.3381 | 0.059 | 3 |
Li2FeF4 (mp-777781) | 0.3373 | 0.078 | 3 |
Ga3NO3 (mp-778698) | 0.3615 | 0.060 | 3 |
YAl6Si30(N15O)3 (mp-677140) | 0.4801 | 0.084 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.4729 | 0.092 | 5 |
NaBe2BO3F2 (mp-556865) | 0.6048 | 0.006 | 5 |
Be3Fe4Si3SO12 (mp-627398) | 0.5803 | 0.000 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.6056 | 0.000 | 5 |
C (mp-568028) | 0.6687 | 0.529 | 1 |
C (mp-680372) | 0.6822 | 0.407 | 1 |
C (mp-568410) | 0.7361 | 0.506 | 1 |
C (mp-630227) | 0.7335 | 0.393 | 1 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.4633 | 0.002 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.3114 eV |
Corrected Energy-890.7391 eV
-890.7391 eV = -818.8806 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction) - 26.9120 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)