material

SnS

ID:

mp-554134

DOI:

10.17188/1267753


Tags: Gadolinium tin niobium sulfide (0.20/0.99/3/7.16) High pressure experimental phase

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
-0.725 eV

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

Energy Above Hull / Atom
0.050 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
1.28 g/cm3

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

Decomposes To
SnS
Band Gap
1.668 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
Aem2 [39]
Hall
A 2 2c
Point Group
mm2
Crystal System
orthorhombic

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]
AlN (mp-661) <1 0 1> <0 0 1> 205.7
AlN (mp-661) <1 1 0> <0 0 1> 308.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 274.3
GaAs (mp-2534) <1 0 0> <0 0 1> 34.3
GaAs (mp-2534) <1 1 0> <1 1 0> 188.6
GaAs (mp-2534) <1 1 1> <0 0 1> 171.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 308.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 308.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 171.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 308.6
InAs (mp-20305) <1 0 0> <0 0 1> 308.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 188.6
CdS (mp-672) <0 0 1> <0 0 1> 240.0
LiF (mp-1138) <1 0 0> <0 0 1> 34.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 274.3
TePb (mp-19717) <1 0 0> <0 0 1> 171.4
Ag (mp-124) <1 1 0> <0 0 1> 171.4
Ag (mp-124) <1 1 1> <0 0 1> 240.0
GaSe (mp-1943) <0 0 1> <0 1 0> 265.3
GaN (mp-804) <0 0 1> <0 0 1> 274.3
GaN (mp-804) <1 0 1> <0 0 1> 171.4
GaN (mp-804) <1 1 0> <0 1 0> 265.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 308.6
BN (mp-984) <1 0 0> <0 0 1> 308.6
KCl (mp-23193) <1 0 0> <0 0 1> 171.4
DyScO3 (mp-31120) <1 0 0> <0 1 1> 137.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 34.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 171.4
Al (mp-134) <1 1 0> <0 0 1> 68.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 308.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 137.1
CdTe (mp-406) <1 0 0> <0 0 1> 171.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 274.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 68.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 171.4
LiF (mp-1138) <1 1 0> <0 0 1> 171.4
LiF (mp-1138) <1 1 1> <0 0 1> 171.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 240.0
SiC (mp-7631) <0 0 1> <0 0 1> 171.4
Ag (mp-124) <1 0 0> <0 0 1> 34.3
MgO (mp-1265) <1 0 0> <0 0 1> 308.6
BN (mp-984) <0 0 1> <0 0 1> 308.6
C (mp-66) <1 0 0> <0 0 1> 171.4
GdScO3 (mp-5690) <1 0 0> <0 1 1> 137.0
Mg (mp-153) <1 0 1> <0 0 1> 205.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 240.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 274.3
Mg (mp-153) <1 1 1> <0 0 1> 274.3
LaF3 (mp-905) <1 0 0> <0 0 1> 274.3
Al (mp-134) <1 0 0> <0 0 1> 274.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 0 0 0 0 0
0 0 0 0 0 0
0 0 27 0 0 0
0 0 0 0 0 0
0 0 0 0 -0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
61.6 -24.3 -0.2 0 0 0
-24.3 2964.5 -37.9 0 0 0
-0.2 -37.9 37.9 0 0 0
0 0 0 9174.5 0 0
0 0 0 0 -3774.7 0
0 0 0 0 0 20687.4
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
93.97
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnS (mp-8781) 0.5206 0.048 2
BiS (mp-28677) 0.5813 0.222 2
SnS (mp-1064497) 0.6091 0.052 2
SbS (mp-1065860) 0.6982 0.180 2
PbS (mp-1067627) 0.6069 0.059 2
O2 (mp-607540) 0.7329 0.112 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: Sn_d S
Final Energy/Atom
-4.4623 eV
Corrected Energy
-19.1760 eV
-19.1760 eV = -17.8490 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79374
Submitted by
User remarks:
  • Gadolinium tin niobium sulfide (0.20/0.99/3/7.16)
  • 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)