Final Magnetic Moment12.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.957 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3NiO8 + Li2MnO3 + NiO + Mn3O4 |
Band Gap0.393 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 343.0 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 176.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 120.0 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 141.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 273.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 305.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 330.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 212.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 141.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 305.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 330.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 212.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.9 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 247.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 229.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 153.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 226.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 330.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 273.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 141.2 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 105.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 273.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 284.2 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 141.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 212.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.9 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 177.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 226.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 360.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 211.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 196.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 196.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 150.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 152.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 283.1 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 176.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3(NiO2)4 (mp-764850) | 0.1311 | 0.062 | 3 |
Li3Mn4O8 (mp-765459) | 0.1458 | 0.058 | 3 |
Li3Mn4O8 (mp-763710) | 0.1872 | 0.027 | 3 |
Li3Mn4O8 (mp-769728) | 0.2053 | 0.027 | 3 |
Li3Mn4O8 (mvc-16814) | 0.1987 | 0.037 | 3 |
Li3CoNi3O8 (mp-774300) | 0.1562 | 0.018 | 4 |
Li3TiMn3O8 (mp-769924) | 0.2232 | 0.062 | 4 |
Li3Ti2(NiO4)2 (mp-765494) | 0.2234 | 0.064 | 4 |
Li6MgNi7O16 (mp-769569) | 0.2307 | 0.037 | 4 |
Li3CuNi3O8 (mp-861850) | 0.1714 | 0.036 | 4 |
Ni6O7 (mp-767815) | 0.3560 | 0.057 | 2 |
Ni5O6 (mp-782702) | 0.3583 | 0.041 | 2 |
Fe7O8 (mp-715333) | 0.3440 | 0.063 | 2 |
Ni5Cl6 (mp-1094110) | 0.3463 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.3654 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4529 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv O |
Final Energy/Atom-6.3408 eV |
Corrected Energy-107.9372 eV
-107.9372 eV = -95.1123 eV (uncorrected energy) - 7.2066 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)