material

Bi2S3

ID:

mp-22856

DOI:

10.17188/1199021


Tags: Bismuth sulfide Dibismuth trisulfide Stibnite Bismuth sulfide (2/3) 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
Unknown
Formation Energy / Atom
-0.747 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
1.362 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

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]
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: S Bi
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 604448
  • 171570
  • 30775
  • 617018
  • 617019
  • 617021
  • 617027
  • 617028
  • 171863
  • 171864
  • 171865
  • 153946
  • 153947
  • 153948
  • 153949
  • 153950
  • 153951
  • 153952
  • 153953
  • 201066
  • 89323
  • 89324
  • 89325

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)