material

CoS2
ID:

mp-2070
DOI:

10.17188/1195854

Tags: High pressure experimental phase Cobalt disulfide Cattierite Cobalt sulfide (1/2) Cobalt persulfide Cobalt(IV) sulfide Galtierite

Material Details

Final Magnetic Moment
0.026 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.774 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.90 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 43715 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
73 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/zaac.201300649
The phase diagram of cobalt sulfide is fairly complex containing Co4S3, Co9S8, CoS, Co3S4, Co2S3, and CoS2 phases.9 Bulk polycrystalline materials of these phases are synthesized by heating elemental [...]
10.1016/j.apsusc.2014.12.020
All chemicals were purchased from Sigma Aldrich and used without further purification. FTO was used as the substrate due to its excellent electrical conductivity, easy fabrication, and resistance of 1 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CoS2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP 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)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 624853
  • 624838
  • 624855
  • 53067
  • 164455
  • 624848
  • 624832
  • 164458
  • 624851
  • 86351
  • 624856
  • 164457
  • 600679
  • 43715
  • 624845
  • 53068
  • 624852
  • 624849
  • 164456
  • 56017
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt sulfide (1/2)
  • Cattierite

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)