Final Magnetic Moment0.053 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-1.816 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrO4 + Cr2O3 + NiO |
Band Gap0.602 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 139.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 139.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 277.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 294.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 278.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 98.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 98.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 295.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 278.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 120.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 98.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 120.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 120.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 240.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 277.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 278.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 277.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.5 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 196.3 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 294.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 98.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 196.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 207.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 120.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 209.8 |
C (mp-48) | <1 0 0> | <0 1 0> | 209.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 277.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 69.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 98.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 138.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 139.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 277.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 277.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 69.3 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 98.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 139.4 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 294.5 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 209.1 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 196.3 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 196.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 240.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 69.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn5(FeO3)4 (mp-763271) | 0.1323 | 0.072 | 3 |
Li7Ti11O24 (mp-766393) | 0.1439 | 0.001 | 3 |
Li5Co7O16 (mp-771191) | 0.1241 | 0.136 | 3 |
Li(FeO2)2 (mp-774279) | 0.1257 | 0.079 | 3 |
Li13Mn17O40 (mp-765167) | 0.1285 | 0.013 | 3 |
Li2MnNi3O8 (mp-777117) | 0.1364 | 0.080 | 4 |
Li7Ti12Fe5O32 (mp-774059) | 0.1151 | 0.032 | 4 |
Li3Ti6Zn3O16 (mp-773081) | 0.1353 | 0.013 | 4 |
Li3Mg3Ti6O16 (mp-773055) | 0.1044 | 0.022 | 4 |
Li2Fe3CoO8 (mp-762595) | 0.1121 | 0.559 | 4 |
Fe3O4 (mp-715491) | 0.3496 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3584 | 0.075 | 2 |
Ni3S4 (mp-1050) | 0.3572 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.3274 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3540 | 0.017 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.1692 | 0.014 | 5 |
Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.2210 | 0.055 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1883 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2241 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.1772 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6714 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6750 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6811 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6769 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6787 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv O |
Final Energy/Atom-6.4100 eV |
Corrected Energy-415.0953 eV
Uncorrected energy = -358.9593 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 12.0 atoms) = -23.9880 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -415.0953 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)