Final Magnetic Moment0.017 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-2.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + LiF + CoF2 + O2 |
Band Gap0.186 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | <1 0 0> | 278.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 300.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 173.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 164.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 273.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 173.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 321.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 200.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 219.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 346.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 287.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 222.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 272.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 219.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 123.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 222.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 231.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 321.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 185.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 123.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 250.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 287.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 222.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 324.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.3 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 222.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 287.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 148.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 287.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 297.2 |
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 |
---|---|---|---|
VOF (mp-776786) | 0.1254 | 0.042 | 3 |
Mn2O3F (mp-780038) | 0.1169 | 0.081 | 3 |
Mn3O5F (mp-763365) | 0.1465 | 0.183 | 3 |
Fe2O3F (mp-781703) | 0.1179 | 0.135 | 3 |
V9Sb7O32 (mp-767873) | 0.1428 | 0.004 | 3 |
LiFe3(OF3)2 (mp-779990) | 0.1126 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.0830 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.1958 | 0.244 | 4 |
LiMn3(OF3)2 (mp-767084) | 0.1985 | 0.014 | 4 |
Ta2CrNO5 (mp-849504) | 0.1864 | 0.065 | 4 |
SnO2 (mvc-6611) | 0.1895 | 0.000 | 2 |
HfO2 (mp-776097) | 0.1839 | 0.028 | 2 |
CeSe2 (mp-1080327) | 0.1799 | 0.124 | 2 |
CeSe2 (mp-1080630) | 0.1645 | 0.129 | 2 |
VO2 (mp-715552) | 0.1964 | 0.000 | 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-5.0711 eV |
Corrected Energy-139.8268 eV
Uncorrected energy = -121.7068 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -139.8268 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)