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 OrderingAFM |
Formation Energy / Atom-2.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + LiF + CoF2 |
Band Gap0.000 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 Group1 |
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) | <1 0 1> | <1 0 -1> | 312.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 104.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 243.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 218.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 139.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 112.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 285.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 327.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 327.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 112.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 173.8 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 243.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 262.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 300.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 112.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 337.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 210.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 210.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 112.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 263.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 314.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 214.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 112.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 278.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 347.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 290.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 327.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 210.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 75.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 312.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 243.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 266.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 150.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 169.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 285.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 139.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 69.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 262.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 169.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 121.1 |
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 |
---|---|---|---|
Li8(CoO2)5 (mp-763684) | 0.6815 | 0.052 | 3 |
Li5(CuO2)3 (mp-760590) | 0.7132 | 0.027 | 3 |
Li8(FeO2)5 (mp-763581) | 0.6627 | 0.081 | 3 |
Li4Mn5O10 (mp-763609) | 0.7176 | 0.070 | 3 |
Li5Ti8O16 (mp-758044) | 0.7456 | 0.021 | 3 |
Li2FeOF3 (mp-764977) | 0.7379 | 0.081 | 4 |
Li4Fe(OF)2 (mp-764561) | 0.5303 | 0.092 | 4 |
Li4MnOF5 (mp-765201) | 0.5468 | 0.066 | 4 |
Ti7O8 (mp-779692) | 0.7059 | 0.116 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.9487 eV |
Corrected Energy-118.1420 eV
Uncorrected energy = -108.8720 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 10.0 atoms) = -4.6200 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -118.1420 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)