material

SnS

ID:

mp-559676

DOI:

10.17188/1270980


Tags: High pressure experimental phase Tin sulfide - beta, HT Tin sulfide - HT

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
Non-magnetic
Formation Energy / Atom
-0.759 eV

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

Energy Above Hull / Atom
0.017 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
5.06 g/cm3

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

Decomposes To
SnS
Band Gap
0.313 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

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]
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.000 152.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.003 144.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.004 152.0
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.004 135.1
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.008 210.5
Ni (mp-23) <1 1 0> <1 0 0> 0.013 192.5
InAs (mp-20305) <1 0 0> <0 1 0> 0.014 152.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.016 337.8
C (mp-66) <1 1 0> <1 0 0> 0.016 144.4
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.019 152.0
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.021 304.0
C (mp-48) <1 1 1> <1 0 0> 0.028 336.9
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.031 280.6
Mg (mp-153) <1 1 1> <0 1 0> 0.032 270.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.036 240.6
SiC (mp-8062) <1 0 0> <0 1 0> 0.040 152.0
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.043 168.9
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.044 304.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.047 354.7
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.048 320.9
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.058 152.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.058 152.0
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.061 168.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.064 240.6
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.065 67.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.068 135.1
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.074 270.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.075 96.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.076 16.9
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.078 304.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.083 48.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.092 210.5
GaTe (mp-542812) <1 0 0> <0 1 0> 0.096 135.1
Ge (mp-32) <1 1 0> <1 1 1> 0.096 140.3
BN (mp-984) <1 0 0> <0 1 0> 0.102 287.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.103 219.6
GaN (mp-804) <1 0 0> <1 0 0> 0.104 240.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.105 144.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.105 336.9
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.109 168.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.109 70.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.110 96.3
CdSe (mp-2691) <1 0 0> <0 1 0> 0.112 152.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.113 253.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.114 304.0
Ag (mp-124) <1 1 0> <1 0 0> 0.115 48.1
GaAs (mp-2534) <1 1 0> <1 1 1> 0.119 140.3
GaTe (mp-542812) <0 0 1> <0 1 0> 0.120 152.0
Si (mp-149) <1 0 0> <0 1 0> 0.123 152.0
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.129 236.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 3 37 0 0 -0
3 35 6 0 0 -0
37 6 81 0 0 0
0 0 0 12 0 0
0 0 0 0 53 0
-0 -0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
15.2 -0.3 -6.9 0 0 0
-0.3 29.2 -1.9 0 0 0
-6.9 -1.9 15.6 0 0 0
0 0 0 82 0 0
0 0 0 0 18.8 0
0 0 0 0 0 994.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
23.19
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlCl (mp-571079) 0.4380 0.020 2
InCl (mp-571555) 0.4539 0.002 2
SnSe (mp-2168) 0.1975 0.011 2
PbS (mp-1018115) 0.3457 0.038 2
GeS (mp-12910) 0.4206 0.045 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

Electrochemical Measurements: The electrode slurry was made by mixing 75 wt% active material (SnS2/rGO, SnS2, or rGO), 15 wt% acetylene black, and 10 wt% polyacrylic acid (PAA) binder in a water/ethan [...]
Quartz ampoules were filled with SnS2 (Alpha Aesar 99.5%) and Bi (Fluka 99.999%) powders (5:1 molar ratio). Minuscule amounts of Sb2S3 (Cerac/Pure 99.999%) powder was also used in several experimen [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SnS.

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: Sn_d S
Final Energy/Atom
-4.4956 eV
Corrected Energy
-19.3094 eV
-19.3094 eV = -17.9824 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100672
  • 651020
Submitted by
User remarks:
  • High pressure experimental phase
  • Tin sulfide - beta, HT

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)