material

CoS

ID:

mp-1274

DOI:

10.17188/1189155


Tags: Jaipurite Cobalt sulfide Cobalt sulfide (1.82/2.08)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.603 eV

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

Energy Above Hull / Atom
0.194 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
6.06 g/cm3

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

Decomposes To
Co9S8 + Co3S4
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.1
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.3
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 155.2
Cu (mp-30) <1 1 1> <0 0 1> 0.001 67.9
Si (mp-149) <1 1 1> <0 0 1> 0.001 155.2
CdS (mp-672) <0 0 1> <0 0 1> 0.003 184.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.007 184.3
Au (mp-81) <1 1 0> <1 0 1> 0.008 98.7
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.008 148.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.010 116.4
GaTe (mp-542812) <1 0 0> <1 1 1> 0.010 313.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.014 126.1
Mg (mp-153) <1 0 1> <1 1 1> 0.019 94.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.023 242.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.027 51.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.027 89.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.030 116.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.030 300.7
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.032 256.7
C (mp-48) <1 0 1> <1 1 1> 0.034 219.3
GaN (mp-804) <1 0 0> <1 0 1> 0.035 118.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.035 67.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.039 268.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.039 29.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.040 87.3
Ag (mp-124) <1 1 0> <1 0 1> 0.048 98.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.052 103.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.053 97.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.062 184.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.062 309.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.070 67.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.072 309.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.072 184.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.072 67.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.072 77.6
SiC (mp-11714) <1 1 0> <1 1 1> 0.083 219.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.083 67.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.094 219.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.096 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.097 9.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.103 344.0
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.106 344.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.110 344.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.114 154.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.116 86.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.118 184.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.118 256.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.124 97.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.125 67.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 118 111 0 0 0
118 245 111 0 0 0
111 111 271 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.1 -1.5 0 0 0
-2.1 5.8 -1.5 0 0 0
-1.5 -1.5 4.9 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 15.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Co S
Final Energy/Atom
-5.8901 eV
Corrected Energy
-24.8872 eV
-24.8872 eV = -23.5603 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624842
  • 657109
  • 624857
  • 29305
  • 601338
  • 624831

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)