Final Magnetic Moment0.041 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 / Atom0.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.280 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. |
Density3.60 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 72.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 120.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 197.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 88.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 55.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 164.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 229.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 350.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 286.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 321.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 104.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 273.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 257.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 295.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 286.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 257.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 330.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 329.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 168.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 152.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 25 | 1 | 0 | 0 | 0 |
25 | 34 | 1 | 0 | 0 | 0 |
1 | 1 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
63.4 | -46.6 | -0.6 | 0 | 0 | 0 |
-46.6 | 63.4 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 27.1 | 0 | 0 | 0 |
0 | 0 | 0 | 1123.4 | 0 | 0 |
0 | 0 | 0 | 0 | 1123.4 | 0 |
0 | 0 | 0 | 0 | 0 | 219.9 |
Shear Modulus GV6 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy12.74 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CSO (mp-634755) | 0.5553 | 0.106 | 3 |
U(HO2)2 (mp-626864) | 0.7482 | 0.074 | 3 |
CSO (mp-28240) | 0.6225 | 0.105 | 3 |
KCSN (mp-6511) | 0.6284 | 0.004 | 4 |
CsCSN (mp-614311) | 0.6513 | 0.000 | 4 |
PbC2(SN)2 (mp-20605) | 0.7043 | 0.139 | 4 |
KCSN (mp-601401) | 0.6707 | 0.043 | 4 |
BaC2(SN)2 (mp-10928) | 0.6991 | 0.016 | 4 |
TiO2 (mvc-13391) | 0.2499 | 2.758 | 2 |
CrO2 (mvc-3500) | 0.1840 | 2.278 | 2 |
VO2 (mvc-11154) | 0.2511 | 2.320 | 2 |
FeO2 (mvc-10966) | 0.2687 | 1.980 | 2 |
MoO2 (mvc-10952) | 0.3578 | 2.069 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-4.4647 eV |
Corrected Energy-33.3453 eV
-33.3453 eV = -26.7881 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)