material

CoSbS
ID:

mp-5881
DOI:

10.17188/1277159

Tags: Cobalt antimony sulfide (1/1/1) Cobalt antimonide sulfide (1/1/1) Paracostibite

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
NM
Formation Energy / Atom
-0.588 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
6.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.405 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 40045 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
GaP (mp-2490) <1 0 0> <0 1 0> 0.001 273.1
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.003 136.5
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.007 273.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.044 293.0
Ag (mp-124) <1 1 0> <1 1 0> 0.065 97.7
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.091 136.5
Ni (mp-23) <1 0 0> <1 0 1> 0.103 234.2
Au (mp-81) <1 1 0> <1 1 0> 0.110 97.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.117 174.5
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.158 312.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.160 174.5
Si (mp-149) <1 0 0> <0 1 0> 0.162 273.1
SiC (mp-11714) <1 0 1> <0 1 1> 0.168 230.0
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.173 273.1
C (mp-66) <1 1 0> <1 1 0> 0.177 293.0
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.205 230.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.213 279.1
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.225 204.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.229 156.1
BN (mp-984) <1 1 0> <0 1 1> 0.233 306.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.234 314.0
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.266 174.5
Au (mp-81) <1 0 0> <0 0 1> 0.272 34.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.272 314.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.288 279.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.289 139.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.298 314.0
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.306 209.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.310 348.9
Ag (mp-124) <1 0 0> <0 0 1> 0.311 34.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.325 314.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.326 293.0
GaSe (mp-1943) <1 1 0> <0 1 1> 0.345 230.0
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.350 76.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.350 76.7
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.370 273.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.380 314.0
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.386 273.1
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.390 230.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.402 244.2
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.405 273.1
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.416 76.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.418 174.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.432 314.0
GaN (mp-804) <1 0 1> <0 0 1> 0.449 209.3
LaF3 (mp-905) <1 0 0> <0 1 0> 0.455 273.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.477 314.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.480 314.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.486 273.1
AlN (mp-661) <0 0 1> <0 0 1> 0.506 209.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
252 43 55 0 0 0
43 247 50 0 0 0
55 50 247 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.6 -0.8 0 0 0
-0.6 4.3 -0.7 0 0 0
-0.8 -0.7 4.4 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.7 0
0 0 0 0 0 17.6
Shear Modulus GV
81 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
28.39 0.00 0.00
0.00 28.75 0.00
0.00 0.00 29.87
Dielectric Tensor εij (total)
37.50 0.00 0.00
0.00 35.36 0.00
0.00 0.00 40.19
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
29.00
Polycrystalline dielectric constant εpoly
(total)
37.68
Refractive Index n
5.39
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbIrS (mp-9270) 0.3089 0.004 3
CoSbS (mp-4962) 0.2831 0.010 3
CoAsSe (mp-505511) 0.2666 0.000 3
SnTePd (mp-567945) 0.2113 0.000 3
CoPSe (mp-10368) 0.2295 0.000 3
Li2Co3BiO8 (mp-770594) 0.4458 0.003 4
Li2VSi3O8 (mp-767616) 0.4157 0.092 4
Li2Co3SnO8 (mp-765424) 0.4512 0.214 4
Li2Si3NiO8 (mp-767953) 0.4362 0.076 4
Mg2CrWO6 (mvc-5960) 0.4628 0.672 4
VP4 (mp-8251) 0.3642 0.025 2
NiAs2 (mp-505510) 0.2745 0.000 2
FeP4 (mp-568328) 0.3504 0.014 2
Bi2Pt (mp-568531) 0.2983 0.000 2
V2O3 (mp-849288) 0.3646 0.031 2
Li4V2Cr3Sb3O16 (mp-775451) 0.5759 0.098 5
Li4V2Cr3Fe3O16 (mp-770523) 0.5906 0.892 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.5715 0.061 5
Li4V2Co3Cu3O16 (mp-763156) 0.6000 0.079 5
Li4Fe2TeWO12 (mp-768021) 0.5658 0.083 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co Sb S
Final Energy/Atom
-5.4914 eV
Corrected Energy
-137.1018 eV
-137.1018 eV = -131.7941 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 41867
  • 624864
  • 624859
  • 40045
  • 180432
Submitted by
User remarks:
  • Cobalt antimony sulfide (1/1/1)
  • Paracostibite

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)