material

CoAsS

ID:

mp-16363

DOI:

10.17188/1191836


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

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
-0.658 eV

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

Energy Above Hull / Atom
0.003 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
CoAsS
Band Gap
0.851 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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> <1 0 0> 0.000 155.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 280.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 62.4
Cu (mp-30) <1 1 0> <1 1 0> 0.011 352.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.013 44.1
Au (mp-81) <1 0 0> <1 0 0> 0.016 155.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 155.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.027 31.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.032 280.6
GaN (mp-804) <1 1 0> <1 1 0> 0.038 88.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.039 249.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 155.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.053 280.6
BN (mp-984) <0 0 1> <1 0 0> 0.053 218.3
C (mp-48) <0 0 1> <1 1 1> 0.055 162.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.066 352.8
Mg (mp-153) <1 0 0> <1 0 0> 0.067 249.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.068 88.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.073 62.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.075 155.9
GaN (mp-804) <1 1 1> <1 1 0> 0.100 308.7
InP (mp-20351) <1 0 0> <1 0 0> 0.105 280.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.112 155.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.112 162.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.117 162.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.124 216.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.130 249.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.131 155.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.137 249.5
Ni (mp-23) <1 0 0> <1 0 0> 0.142 62.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.147 132.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.162 162.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.173 218.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.191 216.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.193 44.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.196 176.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.199 155.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.205 216.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.206 62.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.228 155.9
Ag (mp-124) <1 1 0> <1 1 0> 0.234 264.6
Mg (mp-153) <1 1 0> <1 1 0> 0.239 88.2
GaN (mp-804) <0 0 1> <1 0 0> 0.240 218.3
C (mp-48) <1 0 0> <1 1 0> 0.240 176.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.276 155.9
CdS (mp-672) <0 0 1> <1 1 0> 0.280 308.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.284 264.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.286 264.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.302 62.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.306 162.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
311 40 40 0 0 0
40 311 40 0 0 0
40 40 311 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.4 -0.4 0 0 0
-0.4 3.3 -0.4 0 0 0
-0.4 -0.4 3.3 0 0 0
0 0 0 11.4 0 0
0 0 0 0 11.4 0
0 0 0 0 0 11.4
Shear Modulus GV
107 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.18

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.12321 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.12321 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.12321
Piezoelectric Modulus ‖eijmax
0.07114 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: S Co As
Final Energy/Atom
-5.7355 eV
Corrected Energy
-71.4793 eV
-71.4793 eV = -68.8254 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53938
  • 610107

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)