Final Magnetic Moment16.000 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-3.044 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Ti2FeO5 |
Band Gap1.946 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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 125.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 250.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 125.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 177.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 125.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 125.3 |
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 |
---|---|---|---|
Li3Ti6Zn3O16 (mp-773081) | 0.1307 | 0.013 | 4 |
Li2Mn4O7F (mp-767047) | 0.1579 | 0.069 | 4 |
Li3Ti6Co3O16 (mp-773984) | 0.1271 | 0.026 | 4 |
Li7Ti12Fe5O32 (mp-774059) | 0.1674 | 0.007 | 4 |
Li2TiNi3O8 (mp-775328) | 0.1673 | 0.031 | 4 |
Sn3N4 (mp-16031) | 0.4527 | 0.000 | 2 |
Cr3N4 (mp-1014358) | 0.4223 | 0.059 | 2 |
In3S4 (mp-556597) | 0.4492 | 0.049 | 2 |
Fe3O4 (mp-650112) | 0.3717 | 0.037 | 2 |
Fe3O4 (mp-542433) | 0.4488 | 0.051 | 2 |
Mn5(FeO3)4 (mp-763271) | 0.1910 | 0.055 | 3 |
Mg2TiO4 (mp-677628) | 0.1873 | 0.008 | 3 |
Li4Mn5O12 (mp-691115) | 0.1776 | 0.000 | 3 |
Li7Ti11O24 (mp-766393) | 0.1603 | 0.001 | 3 |
Li7Mn8O20 (mp-769440) | 0.1817 | 0.021 | 3 |
Li4Mn3Co2Ni3O16 (mp-868013) | 0.2285 | 0.084 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1861 | 0.067 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.2291 | 0.081 | 5 |
Li4Mn3Cr3(FeO8)2 (mp-761449) | 0.2106 | 0.021 | 5 |
Li4Mn2Cr3Co3O16 (mp-763115) | 0.2189 | 0.065 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.4295 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.4208 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.4272 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.4283 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.4266 | 0.062 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-7.8375 eV |
Corrected Energy-472.3043 eV
-472.3043 eV = -438.8990 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.9320 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)