material

SiS2

ID:

mp-7583

DOI:

10.17188/1291045


Tags: Silicon disulfide High pressure experimental phase Silicon sulfide - II

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
-1.069 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
2.20 g/cm3

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

Decomposes To
SiS2
Band Gap
3.291 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <0 0 1> 0.000 63.9
Ni (mp-23) <1 0 0> <0 0 1> 0.001 159.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 287.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 31.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.004 139.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.006 63.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.008 63.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.012 95.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.012 159.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.013 139.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.013 175.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.014 245.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.018 245.9
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.020 293.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.020 159.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.020 63.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.024 159.6
InP (mp-20351) <1 0 0> <0 0 1> 0.025 287.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.026 208.6
C (mp-48) <1 1 1> <1 1 1> 0.030 306.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.030 139.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.031 223.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.037 31.9
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.039 208.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.042 196.7
Ni (mp-23) <1 1 1> <1 0 0> 0.043 344.3
Al (mp-134) <1 1 1> <0 0 1> 0.044 223.5
BN (mp-984) <1 0 1> <1 1 0> 0.044 139.1
CdS (mp-672) <1 0 0> <0 0 1> 0.052 319.3
C (mp-48) <1 0 1> <0 0 1> 0.053 255.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.054 31.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.057 139.1
GaN (mp-804) <1 1 1> <1 0 0> 0.058 245.9
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.061 293.2
Au (mp-81) <1 0 0> <0 0 1> 0.062 159.6
AlN (mp-661) <0 0 1> <1 1 0> 0.065 278.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.065 139.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.067 245.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.070 147.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.070 159.6
Mg (mp-153) <1 0 0> <0 0 1> 0.071 255.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.072 117.3
GaN (mp-804) <1 0 0> <0 0 1> 0.073 255.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.075 127.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.075 295.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.076 287.3
Al (mp-134) <1 0 0> <0 0 1> 0.082 31.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.083 344.3
Ge (mp-32) <1 1 0> <1 1 0> 0.086 139.1
GaN (mp-804) <1 1 0> <1 0 1> 0.087 58.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 -4 22 -0 0 0
-4 51 22 -0 -0 -0
22 22 46 0 0 0
-0 -0 0 29 0 -0
0 -0 0 0 29 -0
0 -0 0 -0 -0 15
Compliance Tensor Sij (10-12Pa-1)
28.3 10.1 -18.5 0 0 0
10.1 28.3 -18.5 0 0 0
-18.5 -18.5 39.7 0 0 0
0 0 0 34.8 0 0
0 0 0 0 34.8 0
0 0 0 0 0 65.1
Shear Modulus GV
22 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
-0.63246
0.44721
0.63246

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.01 -0.00 0.00
-0.00 5.01 -0.00
0.00 -0.00 5.16
Dielectric Tensor εij (total)
7.07 -0.00 0.00
-0.00 7.07 -0.00
0.00 -0.00 8.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.69
Polycrystalline dielectric constant εpoly
(total)
1.69
Refractive Index n
1.30
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPO4 (mp-673017) 0.7107 0.120 3
GaGeS4 (mp-675437) 0.6868 0.140 3
GaCuI4 (mp-29403) 0.3265 0.000 3
AlCuCl4 (mp-28020) 0.4531 0.000 3
GaCuCl4 (mp-29362) 0.4324 0.000 3
CdCl2 (mp-632403) 0.3340 0.080 2
TiS2 (mvc-7054) 0.3322 0.229 2
GeSe2 (mp-10074) 0.2178 0.015 2
GeS2 (mp-7582) 0.1361 0.021 2
CeSe2 (mp-1080859) 0.3307 0.530 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si S
Final Energy/Atom
-5.1873 eV
Corrected Energy
-33.7779 eV
-33.7779 eV = -31.1241 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291216
  • 291214
  • 291215
  • 291217
  • 16952
Submitted by
User remarks:
  • Silicon disulfide
  • High pressure experimental phase

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)