Final Magnetic Moment0.498 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-1.225 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoNi3O8 |
Band Gap0.071 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 93.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 115.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 329.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 187.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 332.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 115.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 197.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 263.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 230.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 115.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 66.0 |
Al (mp-134) | <1 1 0> | <0 1 1> | 93.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 115.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 132.0 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 187.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 281.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 281.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 329.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 281.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 329.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 329.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 329.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 263.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 93.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 332.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 329.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 132.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 93.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 329.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 66.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 187.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 263.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 263.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 281.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 263.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 263.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 281.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 93.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.0 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 281.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(CoO2)2 (mp-774082) | 0.0721 | 0.000 | 3 |
Fe9Cu3O16 (mp-868046) | 0.1006 | 0.430 | 3 |
LiCr2O4 (mp-774032) | 0.1164 | 0.048 | 3 |
Zn3Co9O16 (mp-766725) | 0.1082 | 0.135 | 3 |
Al2NiO4 (mvc-16234) | 0.1309 | 0.022 | 3 |
Li2Co3NiO8 (mp-762296) | 0.0949 | 0.205 | 4 |
Li2CrFe3O8 (mp-775460) | 0.1070 | 1.234 | 4 |
Li2MnCo3O8 (mp-761940) | 0.1146 | 0.068 | 4 |
Li2CrCo3O8 (mp-762609) | 0.0936 | 0.068 | 4 |
LiMg2Mn3O8 (mp-771684) | 0.1130 | 0.025 | 4 |
Co3O4 (mp-559191) | 0.2057 | 0.046 | 2 |
In3S4 (mp-556597) | 0.2308 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.2182 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.2313 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2427 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3129 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3129 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2210 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2811 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3099 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv O |
Final Energy/Atom-5.0729 eV |
Corrected Energy-340.0222 eV
-340.0222 eV = -284.0850 eV (uncorrected energy) - 33.4640 eV (MP Advanced Correction) - 22.4733 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)