Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.479 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + Li2NiO3 + MgO |
Band Gap0.249 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 147.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 264.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 46.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 169.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 305.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 264.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 264.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 117.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 203.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 165.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 147.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 110.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 140.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 330.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 169.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 93.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 260.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 206.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 46.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 186.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 71.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 305.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 264.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 46.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 169.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 258.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 33.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 46.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 169.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 142.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.3 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 165.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 165.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 142.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 254.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 233.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 206.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 213.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 260.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 264.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 302.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 213.3 |
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 |
---|---|---|---|
Li13Mn8O24 (mp-762408) | 0.1811 | 0.057 | 3 |
Li13Mn8O24 (mp-762416) | 0.2014 | 0.053 | 3 |
Li7(NiO2)9 (mp-762007) | 0.2079 | 0.018 | 3 |
Li7Mn4O12 (mp-764763) | 0.2092 | 0.042 | 3 |
Li13Mn8O24 (mp-763602) | 0.2102 | 0.051 | 3 |
Li3CoNi3O8 (mp-774300) | 0.2412 | 0.019 | 4 |
Li4Mn2Ni3O10 (mp-762854) | 0.2435 | 0.075 | 4 |
Li3Mn2(FeO4)2 (mp-767363) | 0.2504 | 0.174 | 4 |
Li3Mn2(CoO4)2 (mp-779153) | 0.2421 | 0.106 | 4 |
Li3Mn3FeO8 (mp-863869) | 0.2541 | 0.086 | 4 |
Fe10O11 (mp-764330) | 0.3309 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.3412 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.3562 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.3329 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.3497 | 0.050 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3234 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv Ni_pv O |
Final Energy/Atom-4.9554 eV |
Corrected Energy-172.8821 eV
-172.8821 eV = -148.6614 eV (uncorrected energy) - 12.9840 eV (MP Advanced Correction) - 11.2366 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)