material

SnS

ID:

mp-10013

DOI:

10.17188/1184823

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Tin 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
Non-magnetic
Formation Energy / Atom
-0.495 eV

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

Energy Above Hull / Atom
0.280 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
3.60 g/cm3

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

Decomposes To
SnS
Band Gap
0.166 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 120.6
AlN (mp-661) <1 1 0> <1 1 0> 241.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 120.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 255.9
GaAs (mp-2534) <1 0 0> <1 0 0> 170.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 341.2
GaN (mp-804) <0 0 1> <1 1 0> 180.9
GaN (mp-804) <1 0 1> <1 1 0> 301.5
KCl (mp-23193) <1 1 0> <1 1 0> 60.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 73.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 180.9
InAs (mp-20305) <1 0 0> <1 0 0> 341.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 180.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 213.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 301.5
AlN (mp-661) <0 0 1> <1 1 0> 301.5
AlN (mp-661) <1 0 1> <1 1 0> 180.9
GaAs (mp-2534) <1 1 0> <1 1 0> 180.9
GaAs (mp-2534) <1 1 1> <1 1 1> 221.6
GaN (mp-804) <1 0 0> <1 1 0> 301.5
Te2W (mp-22693) <0 0 1> <1 1 0> 180.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 213.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 241.2
TePb (mp-19717) <1 1 0> <1 1 0> 60.3
TePb (mp-19717) <1 1 1> <1 1 1> 73.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 295.5
KCl (mp-23193) <1 0 0> <1 0 0> 42.6
KCl (mp-23193) <1 1 1> <1 1 1> 73.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 170.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 221.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 221.6
BN (mp-984) <0 0 1> <1 0 0> 213.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 213.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 213.2
Al (mp-134) <1 0 0> <1 0 0> 213.2
Al (mp-134) <1 1 0> <1 1 0> 180.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 180.9
CdS (mp-672) <0 0 1> <1 1 1> 295.5
CdS (mp-672) <1 1 1> <1 0 0> 213.2
LiF (mp-1138) <1 0 0> <1 0 0> 85.3
Te2W (mp-22693) <1 0 0> <1 0 0> 298.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 341.2
TePb (mp-19717) <1 0 0> <1 0 0> 42.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 241.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 170.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 180.9
CdTe (mp-406) <1 1 0> <1 1 0> 60.3
CdTe (mp-406) <1 1 1> <1 1 1> 73.9
Ag (mp-124) <1 0 0> <1 0 0> 85.3
GaSe (mp-1943) <0 0 1> <1 0 0> 127.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 38 38 0 0 0
38 37 38 0 0 0
38 38 37 0 0 0
0 0 0 -11 0 0
0 0 0 0 -11 0
0 0 0 0 0 -11
Compliance Tensor Sij (10-12Pa-1)
-414.2 211.5 211.5 0 0 0
211.5 -414.2 211.5 0 0 0
211.5 211.5 -414.2 0 0 0
0 0 0 -92 0 0
0 0 0 0 -92 0
0 0 0 0 0 -92
Shear Modulus GV
-7 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
14.00
Poisson's Ratio
0.56

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
GeP (mp-8373) 0.0000 0.274 2
SiC (mp-8062) 0.0000 0.001 2
ZnS (mp-10695) 0.0000 0.000 2
InN (mp-20411) 0.0000 0.010 2
MgSe (mp-13031) 0.0000 0.005 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Se (mp-12771) 0.0000 0.509 1
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: S Sn_d
Final Energy/Atom
-4.2322 eV
Corrected Energy
-9.1279 eV
-9.1279 eV = -8.4644 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43409
Submitted by
User remarks:
  • High pressure experimental phase
  • Tin sulfide

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)