material

CoAsS

ID:

mp-4627

DOI:

10.17188/1208297


Tags: Cobalt arsenic sulfide (1/1/1) Cobalt arsenide sulfide (1/1/1) Cobaltite

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
Unknown
Formation Energy / Atom
-0.661 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
6.33 g/cm3

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

Decomposes To
Stable
Band Gap
0.941 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

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]
Ag (mp-124) <1 0 0> <0 1 0> 0.003 156.0
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.006 280.7
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.006 44.1
Cu (mp-30) <1 1 0> <0 1 1> 0.012 352.7
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.013 62.4
Au (mp-81) <1 0 0> <0 1 0> 0.017 156.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.026 280.7
PbSe (mp-2201) <1 0 0> <0 1 0> 0.028 156.0
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.034 31.2
BN (mp-984) <0 0 1> <0 1 0> 0.040 218.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.041 280.7
GaN (mp-804) <1 1 0> <0 1 1> 0.043 88.2
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.045 249.5
C (mp-48) <0 0 1> <1 1 1> 0.052 162.1
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.056 352.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.056 156.0
Mg (mp-153) <1 0 0> <0 1 0> 0.067 249.5
CsI (mp-614603) <1 1 0> <0 1 1> 0.070 88.2
CsI (mp-614603) <1 0 0> <0 1 0> 0.084 62.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.086 156.0
InP (mp-20351) <1 0 0> <0 1 0> 0.107 280.7
GaN (mp-804) <1 1 1> <0 1 1> 0.113 308.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.114 156.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.115 162.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.122 216.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.127 162.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.134 156.0
TiO2 (mp-390) <0 0 1> <0 1 0> 0.146 249.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.153 249.5
Ni (mp-23) <1 0 0> <0 1 0> 0.159 62.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.161 162.1
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.177 132.3
KCl (mp-23193) <1 1 0> <0 1 1> 0.203 176.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.205 216.1
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.209 218.3
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.210 62.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.212 216.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.221 156.0
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.226 44.1
Mg (mp-153) <1 1 0> <0 1 1> 0.230 88.2
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.234 156.0
CdS (mp-672) <0 0 1> <0 1 1> 0.248 308.7
Ag (mp-124) <1 1 0> <0 1 1> 0.254 264.6
TiO2 (mp-390) <1 1 0> <0 1 1> 0.272 264.6
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.283 280.7
GaN (mp-804) <0 0 1> <0 1 0> 0.287 218.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.296 264.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.302 162.1
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.303 156.0
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.307 218.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 47 49 0 0 0
47 325 48 0 0 0
49 48 322 0 0 0
0 0 0 87 0 0
0 0 0 0 86 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.4 -0.4 0 0 0
-0.4 3.2 -0.4 0 0 0
-0.4 -0.4 3.2 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.6 0
0 0 0 0 0 11.3
Shear Modulus GV
107 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.20

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.04477 0.00000
0.00000 0.00000 0.00000 -0.10009 0.00000 0.00000
-0.02077 -0.18637 -0.02947 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.11637 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.75000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: S Co As
Final Energy/Atom
-5.7388 eV
Corrected Energy
-71.5195 eV
-71.5195 eV = -68.8656 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.88 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.13 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.18 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.43 eV
derivative discontinuity
functional
GLLB-SC
0.30 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 69129
  • 43221
  • 31189
  • 41758
  • 41757

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)