Final Magnetic Moment3.988 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-1.831 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Li2MnO3 + CoO |
Band Gap0.435 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 302.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 205.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 143.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 151.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 214.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 305.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 317.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 214.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 170.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 302.8 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 214.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 143.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 170.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 239.2 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 286.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 170.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.8 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 99.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 238.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 238.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 304.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 304.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 273.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 170.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 302.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 273.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 170.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 254.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 239.2 |
TeO2 (mp-2125) | <1 1 1> | <1 1 -1> | 214.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 170.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 243.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 304.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.8 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 143.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 214.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 143.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 151.4 |
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 |
---|---|---|---|
Li5Ni7O12 (mp-771626) | 0.1817 | 0.015 | 3 |
Li13Ni15O28 (mp-769435) | 0.1937 | 0.005 | 3 |
Li2Ta3N5 (mp-28523) | 0.2096 | 0.009 | 3 |
LiCr2O3 (mp-769787) | 0.2071 | 0.078 | 3 |
LiNi2O3 (mp-767992) | 0.2004 | 0.002 | 3 |
Li2MnVO4 (mp-767267) | 0.1650 | 0.058 | 4 |
Li5Mn5(CoO6)2 (mp-765971) | 0.1601 | 0.044 | 4 |
Li4MnV3O8 (mp-763955) | 0.1034 | 0.047 | 4 |
Li4MnFe3O8 (mp-763910) | 0.1146 | 0.013 | 4 |
Li4MnCr3O8 (mp-771203) | 0.1425 | 0.017 | 4 |
NaTe3 (mp-28478) | 0.4334 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.2574 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.4492 | 0.248 | 2 |
RbN (mp-1066707) | 0.4617 | 1.513 | 2 |
Sb2Te3 (mp-1080789) | 0.3725 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5511 | 0.139 | 5 |
Hg (mp-982872) | 0.5907 | 0.020 | 1 |
Sb (mp-632286) | 0.4925 | 0.059 | 1 |
Te (mp-570459) | 0.5106 | 0.044 | 1 |
Te (mp-10654) | 0.6157 | 0.047 | 1 |
Te (mp-105) | 0.4945 | 0.047 | 1 |
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-5.8796 eV |
Corrected Energy-106.1509 eV
Uncorrected energy = -94.0729 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -106.1509 eV
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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)