material

Sb2S3

ID:

mp-2809

DOI:

10.17188/1202209


Tags: Diantimony trisulfide Antimony sulfide - HT Stibnite Antimony sulfide Antimony sulfide (2/3)

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
-0.653 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

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]
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
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


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ICSD IDs
  • 653959
  • 22176
  • 171568
  • 604468
  • 650806
  • 650808
  • 650810
  • 30779
  • 95555
  • 95556
  • 95557
  • 95558
  • 41929
  • 171850
  • 171851
  • 171852
  • 171853
  • 99794
  • 99795
  • 99796
  • 99797
  • 99798
  • 99799
  • 99800
  • 26751

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)