Final Magnetic Moment13.721 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-1.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Fe2O3 + LiFeO2 + LiCuO2 |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 215.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 215.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 338.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 338.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 369.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 215.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 274.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 274.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 274.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 274.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 259.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 276.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 215.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 369.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 338.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.3 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 91.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 259.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 338.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 153.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 259.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 215.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 338.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 276.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 183.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 215.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 172.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 149.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 276.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 274.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 246.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 215.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 123.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 215.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co2CuO4 (mp-34146) | 0.0587 | 0.029 | 3 |
ZnCr2O4 (mp-19410) | 0.0588 | 0.000 | 3 |
Ti2MnO4 (mp-566588) | 0.0588 | 0.073 | 3 |
Cr2CoO4 (mp-24868) | 0.0588 | 0.000 | 3 |
ZnCr2O4 (mvc-11550) | 0.0588 | 0.000 | 3 |
Li2MnNi3O8 (mp-771810) | 0.0647 | 0.025 | 4 |
Li2TiFe3O8 (mp-850231) | 0.0454 | 0.045 | 4 |
Li2TiV3O8 (mp-774128) | 0.0314 | 0.017 | 4 |
Li2NbCr3O8 (mp-774088) | 0.0593 | 0.015 | 4 |
Li2V3CoO8 (mp-765546) | 0.0519 | 0.223 | 4 |
Hf3N4 (mp-755988) | 0.1670 | 0.016 | 2 |
In3S4 (mp-556597) | 0.1028 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1306 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1212 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1540 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3935 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3989 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3627 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3640 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3932 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cu_pv O |
Final Energy/Atom-5.8658 eV |
Corrected Energy-94.3847 eV
Uncorrected energy = -82.1207 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -94.3847 eV
|
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)