Final Magnetic Moment1.000 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-1.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
Band Gap1.243 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 [166] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 62.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 263.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 90.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 277.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 228.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 76.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 34.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 104.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 212.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 326.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 289.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 212.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 204.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 163.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 48.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 215.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 242.8 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.4550 | 0.293 | 4 |
LiSmAlF6 (mp-8315) | 0.6132 | 0.248 | 4 |
SrLiNiF6 (mp-559663) | 0.6006 | 0.000 | 4 |
SrLiAlF6 (mp-6591) | 0.6157 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5769 | 0.063 | 4 |
NiO2 (mvc-11547) | 0.0347 | 0.092 | 2 |
MnO2 (mp-25558) | 0.0593 | 0.014 | 2 |
CoO2 (mp-25476) | 0.0130 | 0.020 | 2 |
NiO2 (mp-25593) | 0.0598 | 0.092 | 2 |
CoO2 (mp-32686) | 0.0284 | 0.021 | 2 |
Mn15NiO32 (mp-853227) | 0.0982 | 0.042 | 3 |
Mn5Cr3O16 (mp-771053) | 0.0947 | 0.095 | 3 |
Mn15CrO32 (mp-771190) | 0.0945 | 0.043 | 3 |
TiMn3O8 (mp-771787) | 0.0891 | 0.075 | 3 |
Mn3CrO8 (mp-773365) | 0.0942 | 0.058 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points60 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.6850 eV |
Corrected Energy-20.3335 eV
-20.3335 eV = -17.0549 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
|
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)