Final Magnetic Moment15.655 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-1.527 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Li2FeO3 + Fe2NiO4 + LiFeO2 |
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 [160] |
HallR 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 328.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 239.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 328.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 239.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 269.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 209.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 272.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 257.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 239.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 89.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 358.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 257.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 239.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 209.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 179.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 269.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 328.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 269.0 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-763690) | 0.1078 | 0.069 | 3 |
MgAl2O4 (mp-34330) | 0.1065 | 0.051 | 3 |
MgMn2O4 (mvc-9980) | 0.0921 | 0.228 | 3 |
Mn2ZnO4 (mvc-9981) | 0.0710 | 0.253 | 3 |
Mn2CuO4 (mp-705626) | 0.1111 | 0.053 | 3 |
Li2Ti3FeO8 (mp-770018) | 0.1035 | 0.031 | 4 |
Li2Fe3CuO8 (mp-764406) | 0.0942 | 0.092 | 4 |
Li2Fe3CoO8 (mp-771098) | 0.0784 | 0.119 | 4 |
Li2V3FeO8 (mp-773994) | 0.0972 | 0.069 | 4 |
Li2Cr3FeO8 (mp-775079) | 0.0967 | 0.611 | 4 |
Hf3N4 (mp-755988) | 0.2764 | 0.016 | 2 |
In3S4 (mp-556597) | 0.2622 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.2344 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2645 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2724 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.2659 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2080 | 0.014 | 5 |
Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.2692 | 0.055 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2178 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2661 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7141 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7165 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7209 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7160 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7190 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv O |
Final Energy/Atom-5.7135 eV |
Corrected Energy-95.9700 eV
-95.9700 eV = -79.9887 eV (uncorrected energy) - 10.3630 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)