material

SnS

ID:

mp-1064497

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

Tags: Tin titanium sulfide (1/0.83/2.67)

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
-0.723 eV

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

Energy Above Hull / Atom
0.052 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
2.72 g/cm3

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

Decomposes To
SnS
Band Gap
1.427 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

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%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnS (mp-8781) 0.4760 0.048 2
PbS (mp-20526) 0.5256 0.059 2
PbS (mp-557719) 0.5847 0.058 2
BiSe (mp-570286) 0.3994 0.263 2
PbS (mp-1067627) 0.4979 0.058 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

Structure Optimization

Run Type
None or LDA+rVV10
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sn_d S
Final Energy/Atom
-4.4602 eV
Corrected Energy
-19.1679 eV
-19.1679 eV = -17.8410 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41091
Submitted by
User remarks:
  • Tin titanium sulfide (1/0.83/2.67)

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)