material

Sb2S3

ID:

mp-2809

DOI:

10.17188/1202209


Tags: Antimony(III) sulfide Stibnite High pressure experimental phase Antimony sulfide (2/3) Diantimony trisulfide Antimony sulfide Antimony sulfide - HT

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
-0.652 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
4.28 g/cm3

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

Decomposes To
Stable
Band Gap
1.283 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 22176 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.002 304.3
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.003 320.0
Ni (mp-23) <1 1 0> <0 1 1> 0.005 192.0
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.008 256.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.013 136.3
Si (mp-149) <1 1 0> <0 1 1> 0.014 128.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.014 143.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.015 217.3
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.015 128.0
GaN (mp-804) <0 0 1> <1 0 1> 0.016 143.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 217.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.022 217.3
Au (mp-81) <1 1 1> <0 0 1> 0.023 304.3
GaP (mp-2490) <1 1 0> <0 1 1> 0.023 128.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.029 328.7
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.030 256.0
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.031 320.0
Si (mp-149) <1 1 1> <0 1 1> 0.031 256.0
PbS (mp-21276) <1 0 0> <1 1 0> 0.034 144.1
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.035 192.0
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.035 192.0
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.041 128.0
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.043 128.0
CdS (mp-672) <0 0 1> <0 0 1> 0.043 217.3
Cu (mp-30) <1 1 0> <0 0 1> 0.045 347.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.050 86.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.051 347.7
MgO (mp-1265) <1 0 0> <1 1 0> 0.052 144.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.053 328.7
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.054 192.0
Ag (mp-124) <1 1 1> <0 0 1> 0.056 304.3
AlN (mp-661) <1 0 1> <1 0 1> 0.058 143.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.060 136.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.061 192.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.063 217.3
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.064 187.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.065 304.3
WS2 (mp-224) <0 0 1> <0 1 1> 0.072 320.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.073 320.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.074 347.7
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.075 144.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.077 130.4
AlN (mp-661) <0 0 1> <0 0 1> 0.081 217.3
C (mp-48) <1 0 0> <0 1 0> 0.089 93.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.091 304.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.092 130.4
Ge (mp-32) <1 1 0> <0 1 1> 0.097 192.0
Ni (mp-23) <1 0 0> <0 1 0> 0.097 328.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.097 304.3
AlN (mp-661) <1 1 0> <0 0 1> 0.098 347.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 8 18 0 0 0
8 12 8 0 0 0
18 8 82 0 0 0
0 0 0 2 0 0
0 0 0 0 21 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
37.4 -21.5 -6 0 0 0
-21.5 104.9 -5.3 0 0 0
-6 -5.3 14 0 0 0
0 0 0 586.1 0 0
0 0 0 0 47.3 0
0 0 0 0 0 101.5
Shear Modulus GV
13 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
8.62
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.39 0.00 0.00
0.00 7.33 0.00
0.00 0.00 13.91
Dielectric Tensor εij (total)
68.74 0.00 0.00
0.00 10.85 0.00
0.00 0.00 89.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
11.21
Polycrystalline dielectric constant εpoly
(total)
56.36
Refractive Index n
3.35
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Bi3Se4Br (mp-29857) 0.6051 0.024 3
Sb2Pb2S5 (mp-504814) 0.6035 0.015 3
Sn2Sb2S5 (mp-17835) 0.5962 0.019 3
Li2SbS2 (mp-776356) 0.5953 0.099 3
CuGeI3 (mp-1096949) 0.6116 0.255 3
MgBiSbO5 (mvc-7403) 0.7376 0.098 4
MoN2 (mvc-13455) 0.7329 0.270 2
Bi2Se3 (mp-23164) 0.4579 0.026 2
TaSe2 (mp-542621) 0.7057 0.615 2
Sb2Se3 (mp-2160) 0.3847 0.000 2
Bi2S3 (mp-22856) 0.4625 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Photovoltaic structures were prepared using AgSb(SxSe1x)2 as absorber and CdS as window layer at various conditions via a hybrid technique of chemical bath deposition and thermal evaporation followed [...]
Sb2S3 thin films were deposited on glass substrates by RF magnetron sputtering. Substrates were washed in ultrasonic bath with de-ionized water, acetone and ethanol, and dried with nitrogen. A substra [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Sb2S3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Sb
Final Energy/Atom
-4.3814 eV
Corrected Energy
-95.5892 eV
-95.5892 eV = -87.6276 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 194821
  • 194820
  • 95557
  • 30779
  • 99795
  • 41929
  • 99796
  • 95556
  • 95558
  • 650802
  • 99799
  • 99794
  • 171853
  • 22176
  • 650808
  • 99797
  • 650809
  • 650806
  • 99800
  • 171852
  • 171851
  • 650804
  • 604468
  • 99798
  • 425648
  • 26751
  • 171850
  • 95555
  • 650810
  • 171568
  • 653959
Submitted by
User remarks:
  • Stibnite
  • Diantimony trisulfide

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)