Final Magnetic Moment12.000 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-2.160 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2NiO4 + Li2TiO3 + LiO8 + Ti4(Ni5O8)3 + Li2Ti3NiO8 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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 1 0> | 195.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 236.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 221.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 249.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 250.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 157.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 236.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 236.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 165.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 276.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 228.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 177.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 236.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 256.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 296.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 165.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 276.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 157.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 292.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 78.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 296.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 331.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 296.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 177.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 55.3 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 236.4 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 315.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.6 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2172 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2890 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2535 | 0.222 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2776 | 0.009 | 3 |
Fe2GeS4 (mp-21086) | 0.2777 | 0.155 | 3 |
Li4Mn5Cu3O16 (mp-761365) | 0.1474 | 0.061 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1823 | 0.060 | 4 |
Li4Mn3V5O16 (mp-773187) | 0.1824 | 0.063 | 4 |
Li4Ti5Co3O16 (mp-777046) | 0.1786 | 0.065 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.1804 | 0.026 | 4 |
Si3N4 (mp-641539) | 0.3489 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3342 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3968 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.3877 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4274 | 0.057 | 2 |
Li4Ti2Mn3Ni3O16 (mp-767719) | 0.1237 | 0.045 | 5 |
Li4Ti2V3Co3O16 (mp-761998) | 0.1420 | 0.110 | 5 |
Li4Ti2Cr3Ni3O16 (mp-770552) | 0.1300 | 0.089 | 5 |
Li4Ti3Fe2Cu3O16 (mp-778758) | 0.1424 | 0.064 | 5 |
Li4Ti3Ni3(WO8)2 (mp-769613) | 0.1353 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7100 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7172 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7243 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7231 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7196 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv Ni_pv O |
Final Energy/Atom-6.5017 eV |
Corrected Energy-205.2426 eV
-205.2426 eV = -182.0480 eV (uncorrected energy) - 11.9580 eV (MP Advanced Correction) - 11.2366 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)