material

CoAsS

ID:

mp-553946

DOI:

10.17188/1267650


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

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
-0.661 eV

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

Energy Above Hull / Atom
0.001 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
6.16 g/cm3

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

Decomposes To
CoAsS
Band Gap
0.000 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
Pmn21 [31]
Hall
P 2ac 2
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]
GaN (mp-804) <1 1 0> <0 1 0> 0.000 58.4
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.007 225.2
Te2W (mp-22693) <0 1 1> <0 1 0> 0.007 58.4
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.008 277.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.032 160.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.042 143.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.046 96.5
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.047 179.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.047 96.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.048 32.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.048 144.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.054 257.0
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.054 241.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.061 192.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.063 227.2
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.063 136.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.064 192.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.065 225.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.068 160.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.069 192.7
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.074 155.8
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.080 257.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.089 192.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.097 128.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.097 332.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.099 153.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.101 192.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.109 144.5
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.110 194.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.110 60.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.115 192.7
LaF3 (mp-905) <1 0 1> <0 1 1> 0.120 277.7
SiC (mp-8062) <1 1 0> <1 0 1> 0.122 241.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.125 176.7
SiC (mp-7631) <1 1 0> <1 0 1> 0.132 241.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.135 32.2
NaCl (mp-22862) <1 1 0> <1 0 1> 0.135 90.7
BN (mp-984) <0 0 1> <0 1 0> 0.139 97.4
Fe2O3 (mp-24972) <1 1 1> <0 1 0> 0.143 253.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.143 176.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.144 225.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.149 332.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.150 64.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.153 153.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.154 204.9
BN (mp-984) <1 0 0> <0 1 1> 0.156 176.7
Mg (mp-153) <1 1 0> <0 1 0> 0.158 58.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.160 160.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.161 160.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.165 193.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 58 103 0 0 0
58 320 49 0 0 0
103 49 234 0 0 0
0 0 0 72 0 0
0 0 0 0 114 0
0 0 0 0 0 117
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.6 -2.2 0 0 0
-0.6 3.3 -0.4 0 0 0
-2.2 -0.4 5.3 0 0 0
0 0 0 14 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.6
Shear Modulus GV
99 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Co As S
Final Energy/Atom
-5.7382 eV
Corrected Energy
-35.7564 eV
-35.7564 eV = -34.4295 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 36395
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)