material

SnS

ID:

mp-2231

DOI:

10.17188/1197543


Tags: Tin sulfide Tin sulfide - LT Herzenbergite

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
-0.775 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
4.90 g/cm3

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

Decomposes To
Stable
Band Gap
0.906 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]
GaSe (mp-1943) <1 0 0> <1 0 0> 0.001 203.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.002 125.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.003 321.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.003 46.0
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.005 98.7
Al (mp-134) <1 1 0> <0 1 0> 0.008 46.0
TePb (mp-19717) <1 1 0> <0 1 0> 0.009 184.0
Cu (mp-30) <1 1 1> <1 0 0> 0.011 203.2
PbSe (mp-2201) <1 1 1> <1 0 0> 0.017 203.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.018 152.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.018 152.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.019 205.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.023 212.5
GaSb (mp-1156) <1 1 1> <1 0 0> 0.025 203.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.027 205.6
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.028 203.2
Ni (mp-23) <1 1 0> <0 1 0> 0.029 138.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.032 137.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.032 232.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.033 203.2
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.033 230.0
C (mp-48) <1 1 0> <0 0 1> 0.037 303.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.038 253.9
LiF (mp-1138) <1 1 1> <0 1 0> 0.041 230.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.041 203.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.041 125.1
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.041 230.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.045 253.9
Al (mp-134) <1 0 0> <0 1 1> 0.045 49.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.047 214.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.047 274.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.049 152.4
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.050 98.7
CdS (mp-672) <0 0 1> <0 0 1> 0.053 357.5
WS2 (mp-224) <0 0 1> <0 1 0> 0.054 230.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.055 230.0
CdTe (mp-406) <1 1 0> <0 1 0> 0.056 184.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.058 214.5
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.059 49.4
BN (mp-984) <1 0 1> <0 0 1> 0.059 143.0
GaN (mp-804) <0 0 1> <0 1 0> 0.059 230.0
GaAs (mp-2534) <1 0 0> <0 1 1> 0.061 98.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.062 152.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.063 253.9
InSb (mp-20012) <1 1 0> <0 1 0> 0.066 184.0
C (mp-66) <1 1 1> <1 0 0> 0.070 203.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.073 203.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.075 321.8
C (mp-48) <0 0 1> <0 0 1> 0.075 214.5
NaCl (mp-22862) <1 0 0> <0 1 1> 0.075 98.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 12 27 0 0 0
12 37 10 0 0 0
27 10 71 0 0 0
0 0 0 18 0 0
0 0 0 0 29 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
58.3 -13.6 -19.8 0 0 0
-13.6 31.2 0.7 0 0 0
-19.8 0.7 21.3 0 0 0
0 0 0 55.5 0 0
0 0 0 0 34.2 0
0 0 0 0 0 55.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: S Sn_d
Final Energy/Atom
-4.5125 eV
Corrected Energy
-38.7537 eV
-38.7537 eV = -36.0999 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651008
  • 650990
  • 156130
  • 651019
  • 656776
  • 52108
  • 651018
  • 41739
  • 106028
  • 106029
  • 106030
  • 52109
  • 651025
  • 52110
  • 41750
  • 651017
  • 24376
  • 30271

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)