material

Bi2S3

ID:

mp-22856

DOI:

10.17188/1199021


Tags: Bismuth sulfide (2/3) Bismuth sulfide Stibnite Dibismuth trisulfide High pressure experimental phase Bismuthinite

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
-0.741 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
6.48 g/cm3

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

Decomposes To
Stable
Band Gap
1.381 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 30775 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]
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.009 65.2
TiO2 (mp-390) <1 1 1> <0 1 1> 0.009 325.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.011 330.3
Al (mp-134) <1 0 0> <0 1 1> 0.012 65.2
NaCl (mp-22862) <1 1 1> <0 1 0> 0.014 283.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.014 260.6
CdS (mp-672) <1 0 0> <0 1 1> 0.015 260.6
Au (mp-81) <1 0 0> <1 1 0> 0.017 139.3
CdS (mp-672) <1 1 1> <0 1 1> 0.019 260.6
KCl (mp-23193) <1 0 0> <0 1 1> 0.021 325.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.024 134.8
GaN (mp-804) <0 0 1> <0 1 0> 0.025 236.0
BN (mp-984) <1 0 1> <0 1 1> 0.025 260.6
C (mp-48) <1 0 1> <0 0 1> 0.028 179.7
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.030 283.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.033 330.3
Ag (mp-124) <1 0 0> <1 1 0> 0.033 139.3
TiO2 (mp-390) <1 0 0> <0 1 0> 0.035 330.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.036 330.3
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.037 47.2
GaN (mp-804) <1 0 0> <0 1 0> 0.039 188.8
SiC (mp-11714) <1 1 0> <0 1 1> 0.041 325.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.042 330.3
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.045 139.3
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.046 130.3
MgO (mp-1265) <1 1 0> <0 1 0> 0.047 330.3
AlN (mp-661) <1 0 0> <0 0 1> 0.049 269.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.051 131.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.051 330.3
InP (mp-20351) <1 0 0> <1 1 0> 0.052 139.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.057 131.1
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.061 283.2
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.062 130.3
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.063 236.0
LiF (mp-1138) <1 1 1> <0 1 0> 0.070 236.0
ZnO (mp-2133) <1 0 1> <0 1 1> 0.072 195.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.073 314.4
C (mp-66) <1 0 0> <0 1 0> 0.074 188.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.076 236.0
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.079 47.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.079 141.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.080 224.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.081 314.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.082 314.4
GaAs (mp-2534) <1 1 1> <0 1 0> 0.082 283.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.086 314.4
ZnO (mp-2133) <1 0 0> <0 1 0> 0.090 188.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.091 224.6
MgO (mp-1265) <1 0 0> <0 1 0> 0.099 141.6
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.101 188.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 11 20 0 0 0
11 19 11 0 0 0
20 11 80 0 0 0
0 0 0 -1 0 0
0 0 0 0 24 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
21.8 -10.5 -3.9 0 0 0
-10.5 63.1 -6.4 0 0 0
-3.9 -6.4 14.3 0 0 0
0 0 0 -811 0 0
0 0 0 0 41.6 0
0 0 0 0 0 57.4
Shear Modulus GV
15 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
-9 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
-13.02
Poisson's Ratio
0.43

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.84 0.00 0.00
0.00 9.61 0.00
0.00 0.00 13.93
Dielectric Tensor εij (total)
89.96 0.00 0.00
0.00 18.23 0.00
0.00 0.00 82.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.46
Polycrystalline dielectric constant εpoly
(total)
63.64
Refractive Index n
3.53
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeCuS2 (mp-5766) 0.6356 0.000 3
Bi3Se4Br (mp-29857) 0.5425 0.024 3
Sb2Pb2S5 (mp-504814) 0.4944 0.015 3
Sn2Sb2S5 (mp-17835) 0.6096 0.019 3
LaCuSe2 (mp-11790) 0.6307 0.000 3
MgBiSbO5 (mvc-7403) 0.6314 0.098 4
Sb2S3 (mp-2809) 0.4625 0.000 2
In2Se (mp-627397) 0.6744 0.132 2
Bi2Se3 (mp-23164) 0.3938 0.025 2
MgSi2 (mp-1073304) 0.6229 0.223 2
Sb2Se3 (mp-2160) 0.5993 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

Synthesis of Bi2S3 nanocrystals: 5.4 mmol of Bi(OAc)3, 34 mmol of oleic acid (OA) and 34 mmol of 1-Octadecene (ODE) were pumped overnight at 100 C. After this time, the reaction temperature was raise [...]
Synthesis of Bi2S3@CNT hybrids involved a controlled hydrolysis of Bi(NO3)35H2O (Sinopharm) in the presence of CNT (Shenzhen Nanoport) and thioacetamide (TAA, Sinopharm), followed by a mild heating a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Bi2S3.

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: Bi S
Final Energy/Atom
-4.3791 eV
Corrected Energy
-95.5443 eV
-95.5443 eV = -87.5828 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 604448
  • 171570
  • 89324
  • 153949
  • 153951
  • 617021
  • 153953
  • 617019
  • 89325
  • 171863
  • 30775
  • 617018
  • 89323
  • 201066
  • 617028
  • 153947
  • 171864
  • 153950
  • 153946
  • 153952
  • 171865
  • 617027
  • 153948
Submitted by
User remarks:
  • Bismuth sulfide (2/3)
  • Bismuthinite

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)