Final Magnetic Moment10.999 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-1.743 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4MnCo5O12 + LiCoO2 + Mn2CoO4 + Li2MnO3 |
Band Gap0.330 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 332.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 94.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 218.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 131.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 218.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 145.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 294.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 46.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 231.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 331.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 163.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 235.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 236.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 231.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 360.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 274.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 98.3 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 331.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 92.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 218.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 313.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 72.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 331.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 229.3 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 198.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 231.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 46.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 55.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 331.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 235.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 142.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 183.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 277.5 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 138.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 98.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 294.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 189.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 185.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3(CoO2)4 (mp-763750) | 0.2341 | 0.157 | 3 |
Li3Cr4O8 (mp-771288) | 0.2086 | 0.034 | 3 |
Li3(CoO2)4 (mp-853206) | 0.1022 | 0.126 | 3 |
Ca8H3N4 (mp-530696) | 0.2370 | 0.016 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1939 | 0.196 | 3 |
Li3VCr3O8 (mp-780821) | 0.1726 | 0.118 | 4 |
Li3CrCo3O8 (mp-764806) | 0.1108 | 0.085 | 4 |
Li3MnCo3O8 (mp-775622) | 0.0764 | 0.205 | 4 |
Li3TiCo3O8 (mp-768051) | 0.0893 | 0.075 | 4 |
Li3CrCo3O8 (mp-850480) | 0.0844 | 0.060 | 4 |
Fe10O11 (mp-764330) | 0.3460 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.3050 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.3406 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.3233 | 0.064 | 2 |
Fe10O11 (mp-705555) | 0.3494 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4495 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co O |
Final Energy/Atom-5.9350 eV |
Corrected Energy-101.9462 eV
-101.9462 eV = -89.0251 eV (uncorrected energy) - 7.3029 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)