Final Magnetic Moment1.999 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-1.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.339 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnNiO3 + Li2Mn3NiO8 + MnO2 + O2 |
Band Gap0.118 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 208.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 294.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 243.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 312.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 305.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 277.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 245.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 290.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 69.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 58.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 201.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 196.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 196.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 312.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 307.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 294.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 98.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 277.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 98.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 69.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 232.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 288.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 208.4 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 230.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 164.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 312.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 98.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 290.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 305.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 305.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 305.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 147.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 147.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 104.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 294.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 243.1 |
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 |
---|---|---|---|
Zn(NiO2)4 (mvc-10443) | 0.1894 | 0.082 | 3 |
Mn4CrO8 (mp-773294) | 0.2014 | 0.049 | 3 |
Mn4FeO8 (mp-773256) | 0.1825 | 0.093 | 3 |
LiMn4O8 (mp-769702) | 0.1869 | 0.027 | 3 |
MgMn4O8 (mp-1003484) | 0.2074 | 0.037 | 3 |
LiTiV3O8 (mp-782720) | 0.1642 | 0.139 | 4 |
LiMn3CrO8 (mp-780544) | 0.1508 | 0.056 | 4 |
LiTiMn3O8 (mp-763664) | 0.1911 | 0.084 | 4 |
Li2FeCo9O20 (mp-763473) | 0.1829 | 0.031 | 4 |
LiTi3VO8 (mp-768011) | 0.1976 | 0.096 | 4 |
Co15O28 (mp-769432) | 0.5026 | 0.024 | 2 |
Ti8O13 (mp-752989) | 0.5039 | 0.008 | 2 |
Mn5O8 (mp-761290) | 0.2339 | 0.080 | 2 |
Co7O12 (mp-771737) | 0.5067 | 0.124 | 2 |
Ti8C5 (mp-27919) | 0.4849 | 0.000 | 2 |
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-6.1869 eV |
Corrected Energy-93.2540 eV
-93.2540 eV = -80.4292 eV (uncorrected energy) - 7.2066 eV (MP Advanced Correction) - 5.6183 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)