Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeCl4 + LiCl + Fe |
Band Gap0.816 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 213.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 184.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 184.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 213.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 213.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 106.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 184.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 184.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 184.5 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 184.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 213.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 184.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 184.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.5 |
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 |
---|---|---|---|
Li6CuF8 (mp-753139) | 0.0471 | 0.036 | 3 |
Li6MgBr8 (mp-29008) | 0.0434 | 0.020 | 3 |
Li6CoCl8 (mp-505391) | 0.0430 | 0.031 | 3 |
Li6VCl8 (mp-29250) | 0.0046 | 0.013 | 3 |
Na6CdCl8 (mp-28022) | 0.0906 | 0.000 | 3 |
Li3VCr3O8 (mp-771672) | 0.2804 | 0.038 | 4 |
Li3Cr2(FeO4)2 (mp-780017) | 0.2655 | 1.106 | 4 |
Li2Ti4VO8 (mp-768018) | 0.2287 | 0.105 | 4 |
Li3VFe3O8 (mp-773273) | 0.2571 | 0.072 | 4 |
Li3Cr3FeO8 (mp-853144) | 0.2758 | 0.582 | 4 |
Fe7O8 (mp-705548) | 0.0757 | 0.099 | 2 |
Zr10C9 (mp-684623) | 0.2221 | 0.000 | 2 |
V8C7 (mp-542730) | 0.2716 | 0.007 | 2 |
Fe7O8 (mp-32939) | 0.1238 | 0.099 | 2 |
Ni9O10 (mp-656884) | 0.2517 | 0.047 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.7076 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cl |
Final Energy/Atom-3.8196 eV |
Corrected Energy-62.2060 eV
Uncorrected energy = -57.2940 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -62.2060 eV
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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)