Final Magnetic Moment2.001 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-1.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 0 1> | 332.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 360.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 360.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 318.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 238.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 332.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 360.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 318.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 360.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 194.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 159.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 221.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 221.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 318.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 111.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 305.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 238.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 360.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 332.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 194.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 221.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 221.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 194.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 159.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 360.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 221.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 55.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 318.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 194.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 137.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 83.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 194.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 305.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 277.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 111.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 166.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 84.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 159.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 221.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 55.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 318.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 360.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 360.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 305.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 360.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 194.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 249.7 |
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 |
---|---|---|---|
FeCo3O8 (mp-771554) | 0.1654 | 0.119 | 3 |
Li6Mn17O40 (mp-763817) | 0.3887 | 0.077 | 3 |
Mn6Zn3O16 (mp-774014) | 0.3673 | 0.355 | 3 |
Li2Mn5O12 (mp-763571) | 0.3980 | 0.310 | 3 |
LiMo3O8 (mp-25584) | 0.3098 | 0.215 | 3 |
CoO2 (mvc-12170) | 0.2799 | 0.213 | 2 |
CrO2 (mvc-14589) | 0.2189 | 0.191 | 2 |
NiO2 (mvc-13696) | 0.1727 | 0.322 | 2 |
FeO2 (mvc-12125) | 0.2693 | 0.307 | 2 |
MnO2 (mvc-11093) | 0.1373 | 0.210 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.6249 eV |
Corrected Energy-80.6134 eV
-80.6134 eV = -67.4990 eV (uncorrected energy) - 7.4960 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)