Final Magnetic Moment0.026 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 / Atom-0.774 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.000 | 52.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 42.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.000 | 30.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 343.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.001 | 210.1 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.008 | 52.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.008 | 42.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.008 | 30.3 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.012 | 210.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.017 | 128.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.027 | 157.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.027 | 210.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.035 | 42.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.040 | 212.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.040 | 212.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.041 | 210.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.043 | 151.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.044 | 257.3 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.047 | 300.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.055 | 212.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.056 | 151.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.057 | 60.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.063 | 333.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.066 | 151.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.069 | 212.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.072 | 257.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.075 | 128.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.080 | 171.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.088 | 210.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.088 | 91.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.088 | 171.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.095 | 210.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.096 | 151.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.120 | 272.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.120 | 52.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.120 | 257.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.120 | 42.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.121 | 30.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.128 | 52.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.128 | 42.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.129 | 30.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.133 | 151.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.134 | 85.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.137 | 363.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.140 | 60.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.145 | 242.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.147 | 343.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.152 | 242.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.157 | 157.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.161 | 212.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
224 | 74 | 74 | 0 | 0 | 0 |
74 | 224 | 74 | 0 | 0 | 0 |
74 | 74 | 224 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 5.3 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.8 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV73 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiAsS (mp-3830) | 0.2170 | 0.000 | 3 |
GePtSe (mp-20817) | 0.2541 | 0.000 | 3 |
NiPS (mp-505820) | 0.1173 | 0.000 | 3 |
AsPdS (mp-10848) | 0.1330 | 0.000 | 3 |
AsPdSe (mp-10849) | 0.1728 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.6109 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5800 | 0.203 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.6101 | 0.032 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.6018 | 0.044 | 4 |
CuAsPtS2 (mp-1078511) | 0.5450 | 0.000 | 4 |
P2Pt (mp-730) | 0.0667 | 0.000 | 2 |
CoS2 (mp-850049) | 0.0868 | 0.002 | 2 |
RuS2 (mp-2030) | 0.0231 | 0.000 | 2 |
MgTe2 (mp-2604) | 0.0390 | 0.006 | 2 |
CuSe2 (mp-2280) | 0.0253 | 0.009 | 2 |
Explore more synthesis descriptions for materials of composition CoS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co S |
Final Energy/Atom-5.4584 eV |
Corrected Energy-70.8083 eV
-70.8083 eV = -65.5006 eV (uncorrected energy) - 5.3077 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)