Final Magnetic Moment15.021 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-2.519 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Fe2O3 + Li4Ti5O12 |
Band Gap1.620 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 -1> | 327.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 207.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 332.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 315.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 164.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 144.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.3 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 256.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 204.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 289.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 255.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 270.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 164.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 288.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 255.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 193.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 206.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 154.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 288.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 236.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 102.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 315.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 204.7 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 256.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 332.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 195.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 77.4 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 192.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 310.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 262.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 255.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 288.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 78.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 206.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 164.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 307.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 255.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 144.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 315.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 309.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 155.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 327.5 |
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 |
---|---|---|---|
Li4(NiO2)7 (mp-775402) | 0.2841 | 0.090 | 3 |
Li7(NiO2)12 (mp-762513) | 0.2705 | 0.039 | 3 |
Li6(NiO2)11 (mp-762450) | 0.2684 | 0.040 | 3 |
Li3V5O10 (mp-762265) | 0.1540 | 0.047 | 3 |
Li3(NiO2)5 (mp-762930) | 0.2812 | 0.075 | 3 |
Li3V2Fe3O10 (mp-763749) | 0.1374 | 0.074 | 4 |
Li3Ti2V3O10 (mp-763639) | 0.1554 | 0.037 | 4 |
Li3Ti2Co3O10 (mp-762831) | 0.2370 | 0.154 | 4 |
Li2Ti2V5O12 (mp-762531) | 0.2802 | 0.177 | 4 |
Li3Fe3(SnO5)2 (mp-762819) | 0.2130 | 0.072 | 4 |
Ni3O4 (mp-714961) | 0.4228 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4194 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.3984 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.4104 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4250 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-7.0294 eV |
Corrected Energy-140.1663 eV
Uncorrected energy = -126.5283 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -140.1663 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)