Final Magnetic Moment0.003 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-1.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoNi3O8 + Li(CoO2)2 |
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 Groupmmm |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 234.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 234.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 201.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 291.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 94.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 115.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 335.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 234.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 268.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 285.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 134.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 188.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 234.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 234.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 114.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 226.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 234.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 281.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 57.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 115.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 141.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 228.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 239.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 226.4 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 234.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 297.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 171.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 258.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 342.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(NiO2)2 (mp-762255) | 0.1205 | 0.050 | 3 |
MgMn2O4 (mp-1097894) | 0.2304 | 0.072 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.2461 | 0.092 | 3 |
LiCr2O4 (mvc-16816) | 0.2469 | 0.237 | 3 |
MgMn2O4 (mp-1002568) | 0.2332 | 0.072 | 3 |
LiTiFeO4 (mp-762701) | 0.2166 | 0.097 | 4 |
Li2FeCo3O8 (mp-763922) | 0.2010 | 0.096 | 4 |
LiFeNiO4 (mp-762795) | 0.1506 | 0.085 | 4 |
Li2MnFe3O8 (mp-768068) | 0.2102 | 0.090 | 4 |
Li2FeNi3O8 (mp-767989) | 0.1758 | 0.178 | 4 |
Ni3O4 (mp-714961) | 0.3484 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4433 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.4575 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.3065 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4464 | 0.130 | 2 |
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-5.2627 eV |
Corrected Energy-87.3722 eV
-87.3722 eV = -73.6779 eV (uncorrected energy) - 8.0760 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)