Final Magnetic Moment6.000 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-2.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + Fe2O3 |
Band Gap2.225 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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 |
---|---|---|---|
B2(CN2)3 (mp-989468) | 0.5153 | 0.437 | 3 |
Be(GaO2)2 (mp-676950) | 0.5104 | 0.116 | 3 |
Ca2Si5N8 (mp-28922) | 0.5719 | 0.000 | 3 |
MgSnO2 (mvc-133) | 0.5873 | 0.243 | 3 |
Li4P2O7 (mp-28450) | 0.5944 | 0.000 | 3 |
Li2Fe(SiO3)2 (mp-863911) | 0.4200 | 0.152 | 4 |
Li3MnSi2O7 (mp-767274) | 0.4258 | 0.098 | 4 |
Li3Co2(SiO4)2 (mp-779186) | 0.4203 | 0.220 | 4 |
Li3Fe2(SiO4)2 (mp-778622) | 0.4202 | 0.092 | 4 |
Li2Co(SiO3)2 (mp-763443) | 0.3072 | 0.124 | 4 |
Li3BePCO7 (mp-771341) | 0.6307 | 0.051 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.5720 | 0.092 | 5 |
LaAl2Si5N9O (mp-677482) | 0.6007 | 0.151 | 5 |
Y2Al9Si27(N15O)3 (mp-695215) | 0.6923 | 0.077 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6495 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7220 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.5112 eV |
Corrected Energy-487.8156 eV
-487.8156 eV = -429.7372 eV (uncorrected energy) - 32.7960 eV (MP Advanced Correction) - 25.2824 eV (MP Anion 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)