material

SnS2

ID:

mvc-7051

DOI:

10.17188/1322477


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
-0.754 eV

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

Energy Above Hull / Atom
0.067 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
3.39 g/cm3

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

Decomposes To
SnS2
Band Gap
1.865 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 143.6
GaAs (mp-2534) <1 0 0> <0 0 1> 287.3
GaN (mp-804) <1 1 0> <0 0 1> 323.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 251.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 253.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 323.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 143.6
TePb (mp-19717) <1 0 0> <0 0 1> 179.6
Ag (mp-124) <1 1 0> <0 0 1> 179.6
Ag (mp-124) <1 1 1> <1 0 0> 59.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 359.1
BN (mp-984) <1 1 0> <1 0 0> 239.1
Al (mp-134) <1 0 0> <0 0 1> 143.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 84.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 215.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 287.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 71.8
MgO (mp-1265) <1 1 1> <0 0 1> 251.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 251.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 251.4
C (mp-66) <1 0 0> <1 0 0> 179.3
C (mp-66) <1 1 0> <1 0 0> 179.3
C (mp-66) <1 1 1> <1 0 0> 179.3
AlN (mp-661) <0 0 1> <0 0 1> 179.6
AlN (mp-661) <1 0 0> <1 1 0> 253.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 323.2
GaN (mp-804) <1 0 0> <0 0 1> 179.6
GaN (mp-804) <1 0 1> <0 0 1> 215.5
GaN (mp-804) <1 1 1> <0 0 1> 287.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 107.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 143.6
KCl (mp-23193) <1 0 0> <0 0 1> 323.2
InAs (mp-20305) <1 0 0> <0 0 1> 323.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 287.3
CdS (mp-672) <0 0 1> <0 0 1> 251.4
LiF (mp-1138) <1 0 0> <0 0 1> 287.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 298.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 253.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 107.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 179.3
Ag (mp-124) <1 0 0> <0 0 1> 35.9
GaSe (mp-1943) <0 0 1> <1 0 0> 179.3
BN (mp-984) <0 0 1> <1 0 1> 278.9
BN (mp-984) <1 0 0> <1 1 1> 275.5
BN (mp-984) <1 1 1> <1 0 0> 298.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 179.6
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 251.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 275.5
CdTe (mp-406) <1 0 0> <0 0 1> 179.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 287.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 -11 12 0 0 0
-11 5 12 0 0 0
12 12 22 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
4.8 -59.2 28.8 0 0 0
-59.2 4.8 28.8 0 0 0
28.8 28.8 15.1 0 0 0
0 0 0 65.8 0 0
0 0 0 0 65.8 0
0 0 0 0 0 124.1
Shear Modulus GV
9 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
-3.26
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnS2 (mvc-7051) 0.0307 0.067 2
WS2 (mvc-7053) 0.2496 0.751 2
GeSe2 (mp-10074) 0.1170 0.015 2
GeS2 (mp-7582) 0.2266 0.021 2
NiS2 (mvc-7056) 0.1506 0.363 2
InPS4 (mp-20790) 0.4884 0.000 3
GaCuI4 (mp-29403) 0.3806 0.000 3
AlTlSe2 (mp-867359) 0.5507 0.000 3
GaCuCl4 (mp-29362) 0.4458 0.000 3
AlCuCl4 (mp-28020) 0.4698 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Sample preparation: Graphene oxide (GO) nanosheets were synthesized from natural graphite powders by using a modified Hummers method.37 The SnS2/graphene nanocomposite was then produced by using a hy [...]
All the reagents were of analytic grade and used without further purification. Illustration of synthesis of SnS2 and fabrication of solar device are shown in Scheme 1. [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SnS2.

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
-4.4005 eV
Corrected Energy
-29.0565 eV
-29.0565 eV = -26.4027 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)