material

Cs2CoS2

ID:

mp-561830

DOI:

10.17188/1272243


Tags: Dicesium cobalt sulfide

Material Details

Final Magnetic Moment
6.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.011 eV

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

Energy Above Hull / Atom
0.050 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
4.02 g/cm3

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

Decomposes To
Cs(CoS)2 + Cs2S + CsS
Band Gap
0.101 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
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 0 0> <0 0 1> 0.001 231.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.002 231.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.005 92.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.009 138.7
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.009 197.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.010 205.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.012 277.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.016 102.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 323.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.024 323.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.025 231.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.027 277.4
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.028 225.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 231.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.036 277.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.038 225.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.041 277.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.043 260.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.049 323.6
PbSe (mp-2201) <1 0 0> <0 1 1> 0.051 197.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.053 277.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.054 98.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.055 112.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.058 225.5
C (mp-66) <1 1 0> <0 0 1> 0.058 323.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.059 231.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.059 231.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.060 46.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.067 87.0
GaSb (mp-1156) <1 0 0> <0 1 1> 0.068 197.0
C (mp-48) <0 0 1> <0 0 1> 0.070 184.9
Au (mp-81) <1 0 0> <1 0 1> 0.071 225.5
Ag (mp-124) <1 0 0> <1 0 1> 0.072 225.5
CdSe (mp-2691) <1 0 0> <0 1 1> 0.083 197.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.084 323.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.085 323.6
Te2W (mp-22693) <1 1 0> <1 0 1> 0.085 112.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.094 231.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.095 323.6
Te2W (mp-22693) <1 0 1> <0 1 1> 0.096 98.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.099 225.5
Au (mp-81) <1 1 0> <1 0 1> 0.100 225.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.101 134.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.103 138.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.105 87.0
BN (mp-984) <1 0 0> <0 0 1> 0.105 231.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.115 323.6
TePb (mp-19717) <1 1 1> <0 1 1> 0.115 295.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.120 134.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.120 323.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 10 12 -0 -0 0
10 30 9 -0 -0 0
12 9 42 -0 -0 0
-0 -0 -0 5 0 -0
-0 -0 -0 0 12 -0
0 0 0 -0 -0 4
Compliance Tensor Sij (10-12Pa-1)
57.1 -15.3 -13 0 0 0
-15.3 40.1 -4.3 0 0 0
-13 -4.3 28.4 0 0 0
0 0 0 193.7 0 0
0 0 0 0 82.6 0
0 0 0 0 0 264.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Co S
Final Energy/Atom
-4.1610 eV
Corrected Energy
-44.2638 eV
-44.2638 eV = -41.6099 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67389

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)