material

Sn2S3

ID:

mp-1509

DOI:

10.17188/1191020


Tags: Tin sulfide (2/3) Ottemannite Tin trithiostannate Tin catena-trithiostannate Tin tin(IV) sulfide

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
-0.798 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
4.36 g/cm3

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

Decomposes To
SnS2 + SnS
Band Gap
0.776 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]
MgO (mp-1265) <1 0 0> <0 1 1> 0.001 326.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.002 138.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.002 246.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.003 138.4
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.009 260.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 176.2
GaSe (mp-1943) <1 0 1> <0 1 0> 0.012 274.3
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.013 260.8
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.014 282.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.015 282.0
C (mp-48) <1 0 0> <1 0 0> 0.015 133.8
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.017 274.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.019 246.7
C (mp-66) <1 1 0> <1 1 0> 0.019 144.6
TiO2 (mp-390) <1 0 0> <0 1 0> 0.020 109.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.020 246.7
SiC (mp-8062) <1 1 0> <0 1 1> 0.026 326.0
GaN (mp-804) <1 0 1> <0 0 1> 0.031 211.5
Ni (mp-23) <1 1 0> <0 1 1> 0.031 260.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.032 246.7
GaSe (mp-1943) <1 0 0> <0 1 0> 0.034 274.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.035 246.7
Ni (mp-23) <1 0 0> <0 0 1> 0.040 246.7
TiO2 (mp-390) <1 0 1> <0 1 1> 0.043 195.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.044 352.5
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.044 246.7
WS2 (mp-224) <1 0 0> <0 1 0> 0.046 274.3
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.047 260.8
AlN (mp-661) <1 1 1> <0 0 1> 0.047 317.2
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.048 282.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.048 246.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.050 352.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.050 352.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.052 138.4
BN (mp-984) <0 0 1> <0 0 1> 0.052 282.0
Al (mp-134) <1 1 0> <0 0 1> 0.053 317.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.054 317.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.055 352.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.058 195.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.058 317.2
AlN (mp-661) <1 0 0> <0 0 1> 0.059 141.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.065 317.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.067 133.8
WS2 (mp-224) <1 0 1> <0 1 0> 0.071 274.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.073 317.2
Mg (mp-153) <0 0 1> <0 1 0> 0.073 329.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.075 317.2
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.077 326.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.079 329.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.079 329.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 8 15 0 0 0
8 18 11 0 0 0
15 11 77 0 0 0
0 0 0 9 0 0
0 0 0 0 19 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
65 -24.4 -8.7 0 0 0
-24.4 71.5 -5.8 0 0 0
-8.7 -5.8 15.4 0 0 0
0 0 0 114.7 0 0
0 0 0 0 53.6 0
0 0 0 0 0 98.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
2.26
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: S Sn_d
Final Energy/Atom
-4.4810 eV
Corrected Energy
-97.5809 eV
-97.5809 eV = -89.6194 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 97513
  • 15338
  • 31995
  • 653956

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)