material

SnS
ID:

mp-559676
DOI:

10.17188/1270980

Tags: Tin sulfide - HT Tin sulfide - beta, 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
NM
Formation Energy / Atom
-0.763 eV

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

Energy Above Hull / Atom
0.015 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
0.797 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

Electronic Structure

Topological data for ICSD ID 100672 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
Visualize with ELATE
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 2
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 0 426.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
10.04
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlCl (mp-571079) 0.4380 0.019 2
InCl (mp-571555) 0.4539 0.002 2
SnSe (mp-2168) 0.1975 0.012 2
PbS (mp-1018115) 0.3457 0.039 2
GeS (mp-12910) 0.4206 0.044 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

10.1002/adfm.201402833
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 [...]
10.1002/anie.201104520
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
-4.4960 eV
Corrected Energy
-19.3109 eV
-19.3109 eV = -17.9840 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:
  • 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)