Final Magnetic Moment1.007 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-1.227 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoNi3O8 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 0 1> | 340.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 368.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 255.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 158.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 168.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 113.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 238.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 140.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 168.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 311.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 340.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 84.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 238.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 168.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 198.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 85.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 198.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 255.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 79.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 79.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 368.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 340.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 198.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 141.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 85.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 226.7 |
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 |
---|---|---|---|
Ca(AgO2)2 (mvc-4692) | 0.0438 | 0.282 | 3 |
Co2CuS4 (mp-3925) | 0.0454 | 0.000 | 3 |
Cr2AgTe4 (mp-20118) | 0.0456 | 0.315 | 3 |
YTi2O4 (mvc-15302) | 0.0441 | 0.248 | 3 |
Ca(SnO2)2 (mvc-4706) | 0.0453 | 0.313 | 3 |
Li2MnNi3O8 (mp-771810) | 0.0470 | 0.025 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0437 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0492 | 0.149 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0544 | 0.221 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0559 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.1301 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1644 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0640 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1855 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2209 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4141 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4206 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3844 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3901 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4190 | 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-5.0743 eV |
Corrected Energy-85.7973 eV
Uncorrected energy = -71.0403 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -85.7973 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)