Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi4(Ni5O8)3 + LiO8 + Li2TiO3 + 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Group2/m |
Crystal Systemorthorhombic |
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 1 0> | 286.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 306.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 135.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 334.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 214.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 135.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 229.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 229.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 95.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 271.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 286.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 286.2 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 95.6 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 203.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 179.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 334.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 203.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 271.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.0 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 229.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 203.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 271.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 191.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 322.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 229.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 35.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 178.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 250.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 178.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 286.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 334.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 250.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 203.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 239.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 250.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 178.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.2 |
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 |
---|---|---|---|
Mn(FeO2)2 (mp-675092) | 0.0708 | 0.107 | 3 |
Mn2FeO4 (mp-690573) | 0.0439 | 0.014 | 3 |
Fe(CoO2)2 (mp-767034) | 0.1172 | 0.179 | 3 |
CaTb2O4 (mp-755044) | 0.1496 | 0.048 | 3 |
CaY2O4 (mp-753815) | 0.1486 | 0.039 | 3 |
LiTiMnO4 (mp-853187) | 0.0822 | 0.035 | 4 |
Li2MnV3O8 (mp-774093) | 0.1358 | 0.067 | 4 |
LiMn2Fe3O8 (mp-770029) | 0.1399 | 0.071 | 4 |
Li2V3SbO8 (mp-772006) | 0.1383 | 0.001 | 4 |
Li2NbFe3O8 (mp-776115) | 0.1400 | 0.047 | 4 |
Co3O4 (mp-559191) | 0.1990 | 0.046 | 2 |
In3S4 (mp-556597) | 0.2086 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1747 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.2459 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2227 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3677 | 0.897 | 5 |
Li4V3Cr3(SbO8)2 (mp-777249) | 0.3685 | 0.037 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3583 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3535 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3609 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7355 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7322 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7355 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7329 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7345 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv O |
Final Energy/Atom-6.6322 eV |
Corrected Energy-205.5929 eV
-205.5929 eV = -185.7003 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 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)