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 OrderingNM |
Formation Energy / Atom-2.355 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + LiF |
Band Gap1.265 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/c [13] |
Hall-P 2yc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 313.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 313.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 214.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 239.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 211.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 177.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 240.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 168.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 152.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 152.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 34.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 207.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 48.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 313.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 266.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 266.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 118.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 267.4 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 268.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 152.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 296.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 207.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 338.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 216.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 313.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 305.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 95.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 48.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 211.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 265.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 169.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 191.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 313.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 266.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 34.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 48.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 191.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 161.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 114.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 96.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 313.2 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 243.5 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 173.9 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 253.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 34.8 |
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 |
---|---|---|---|
Li4NpO5 (mp-9159) | 0.2421 | 0.000 | 3 |
Li8Fe7O15 (mp-767292) | 0.2338 | 0.617 | 3 |
Li13Ni15O28 (mp-769435) | 0.2455 | 0.005 | 3 |
LiCr2O3 (mp-769787) | 0.2180 | 0.078 | 3 |
LiFeO2 (mp-763300) | 0.2374 | 0.000 | 3 |
Li3Ni(OF)2 (mp-764831) | 0.1258 | 0.082 | 4 |
Li3Mn(OF)2 (mp-766977) | 0.1950 | 0.070 | 4 |
Li3Fe(OF)2 (mp-778787) | 0.1720 | 0.066 | 4 |
Li2FeO2F (mp-777240) | 0.1659 | 0.098 | 4 |
Li4MnCo3O8 (mp-861547) | 0.1806 | 0.076 | 4 |
LiTe3 (mp-27466) | 0.2565 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.4448 | 0.248 | 2 |
RbN (mp-1066707) | 0.4472 | 1.513 | 2 |
In2Se3 (mp-20830) | 0.4474 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3509 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6011 | 0.005 | 5 |
Hg (mp-982872) | 0.5680 | 0.020 | 1 |
Sb (mp-632286) | 0.4670 | 0.059 | 1 |
Te (mp-570459) | 0.5156 | 0.044 | 1 |
Te (mp-10654) | 0.6020 | 0.047 | 1 |
Te (mp-105) | 0.4640 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.1414 eV |
Corrected Energy-88.8192 eV
-88.8192 eV = -82.2620 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 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)