material

SnS2

ID:

mp-1170

DOI:

10.17188/1188293

Warnings: [?]
  1. Volume change > 20.0%

Tags: Berndtite-3R Tin(IV) sulfide Berndtite Berndtite 2T

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
Unknown
Formation Energy / Atom
-0.822 eV

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

Energy Above Hull / Atom
0.000 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
3.67 g/cm3

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

Decomposes To
Stable
Band Gap
1.559 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.000 284.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.001 51.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.003 198.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.003 232.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 106.7
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.004 138.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.006 129.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 225.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.009 154.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.011 223.6
C (mp-66) <1 1 1> <0 0 1> 0.014 154.1
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.015 227.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.015 178.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 225.3
BN (mp-984) <1 0 0> <1 1 1> 0.016 138.8
CdS (mp-672) <1 1 1> <1 0 1> 0.018 255.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.018 313.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.020 227.3
MgO (mp-1265) <1 1 0> <1 0 1> 0.020 227.3
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.021 134.2
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.021 232.4
Mg (mp-153) <1 1 0> <1 1 1> 0.024 231.3
TiO2 (mp-390) <1 1 0> <1 0 1> 0.024 255.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.025 177.8
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.026 255.7
GaN (mp-804) <0 0 1> <0 0 1> 0.030 35.6
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.031 138.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.031 223.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.033 154.1
Mg (mp-153) <1 0 0> <1 1 0> 0.035 134.2
Si (mp-149) <1 1 1> <0 0 1> 0.037 154.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.037 35.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.038 35.6
GaN (mp-804) <1 1 0> <1 1 1> 0.039 231.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.041 232.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.042 277.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.042 249.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.043 134.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.043 255.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.044 284.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.047 225.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.048 106.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.054 106.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.056 178.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.056 284.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.060 134.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.060 106.7
Al (mp-134) <1 0 0> <1 0 1> 0.061 198.9
BN (mp-984) <1 0 1> <1 0 0> 0.063 180.7
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.066 138.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 24 0 -0 0 0
24 99 0 0 0 0
0 0 2 0 0 0
-0 0 0 1 0 0
0 0 0 0 1 -0
0 0 0 0 -0 38
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.6 -0.1 1.8 0 0
-2.6 10.7 -0.1 -1.8 0 0
-0.1 -0.1 562.2 0 0 0
1.8 -1.8 0 1748.6 0 0
0 0 0 0 1748.6 3.6
0 0 0 0 3.6 26.5
Shear Modulus GV
20 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
93.96
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: S Sn_d
Final Energy/Atom
-4.4678 eV
Corrected Energy
-14.7303 eV
-14.7303 eV = -13.4033 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100610
  • 100611
  • 100612
  • 651013
  • 42566
  • 659217
  • 602283
  • 651010
  • 651022
  • 650992
  • 650993
  • 29012
  • 650999
  • 650996
  • 656779
  • 43004

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)