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 OrderingNM |
Formation Energy / Atom0.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.627 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaN2 + Co |
Band Gap0.278 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 1> | 244.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 125.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 217.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 102.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 145.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 244.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 290.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 145.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 122.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 141.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 217.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 290.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 122.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 217.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 196.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 290.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 141.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 102.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 205.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 196.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 217.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 290.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 98.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 98.1 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 122.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 290.4 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 196.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 251.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 205.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 294.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 294.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 98.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 217.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 290.4 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 244.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 145.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 290.4 |
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 |
---|---|---|---|
NaAsO2 (mp-3468) | 0.5995 | 0.000 | 3 |
NaSbO2 (mp-850814) | 0.5592 | 0.003 | 3 |
Cu3SbS3 (mp-554272) | 0.6929 | 0.026 | 3 |
NaAsO2 (mp-556145) | 0.6425 | 0.002 | 3 |
Li(CN)2 (mp-1001079) | 0.6882 | 0.413 | 3 |
LiAg(CO2)2 (mp-985572) | 0.7281 | 0.172 | 4 |
BaCa(CoN2)2 (mvc-14421) | 0.5114 | 0.684 | 4 |
LiAg(CO2)2 (mp-985575) | 0.7300 | 0.173 | 4 |
Li3Bi(BO3)2 (mp-777851) | 0.7369 | 0.086 | 4 |
LiBSbO3 (mp-756853) | 0.5210 | 0.092 | 4 |
SrAlSi5N7O2 (mp-695285) | 0.6900 | 1.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Co N |
Final Energy/Atom-6.1959 eV |
Corrected Energy-198.2700 eV
-198.2700 eV = -198.2700 eV (uncorrected energy)
|
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)