material

SnS

ID:

mp-559676

DOI:

10.17188/1270980


Tags: Tin sulfide - beta, HT Tin sulfide - HT

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
-0.759 eV

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

Energy Above Hull / Atom
0.017 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
5.06 g/cm3

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

Decomposes To
SnS
Band Gap
0.313 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
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 ↑ ↓

  • 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]
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.000 152.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.003 144.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.004 152.0
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.004 135.1
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.008 210.5
Ni (mp-23) <1 1 0> <1 0 0> 0.013 192.5
InAs (mp-20305) <1 0 0> <0 1 0> 0.014 152.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.016 337.8
C (mp-66) <1 1 0> <1 0 0> 0.016 144.4
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.019 152.0
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.021 304.0
C (mp-48) <1 1 1> <1 0 0> 0.028 336.9
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.031 280.6
Mg (mp-153) <1 1 1> <0 1 0> 0.032 270.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.036 240.6
SiC (mp-8062) <1 0 0> <0 1 0> 0.040 152.0
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.043 168.9
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.044 304.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.047 354.7
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.048 320.9
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.058 152.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.058 152.0
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.061 168.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.064 240.6
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.065 67.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.068 135.1
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.074 270.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.075 96.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.076 16.9
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.078 304.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.083 48.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.092 210.5
GaTe (mp-542812) <1 0 0> <0 1 0> 0.096 135.1
Ge (mp-32) <1 1 0> <1 1 1> 0.096 140.3
BN (mp-984) <1 0 0> <0 1 0> 0.102 287.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.103 219.6
GaN (mp-804) <1 0 0> <1 0 0> 0.104 240.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.105 144.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.105 336.9
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.109 168.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.109 70.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.110 96.3
CdSe (mp-2691) <1 0 0> <0 1 0> 0.112 152.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.113 253.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.114 304.0
Ag (mp-124) <1 1 0> <1 0 0> 0.115 48.1
GaAs (mp-2534) <1 1 0> <1 1 1> 0.119 140.3
GaTe (mp-542812) <0 0 1> <0 1 0> 0.120 152.0
Si (mp-149) <1 0 0> <0 1 0> 0.123 152.0
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.129 236.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 3 37 0 0 -0
3 35 6 0 0 -0
37 6 81 0 0 0
0 0 0 12 0 0
0 0 0 0 53 0
-0 -0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
15.2 -0.3 -6.9 0 0 0
-0.3 29.2 -1.9 0 0 0
-6.9 -1.9 15.6 0 0 0
0 0 0 82 0 0
0 0 0 0 18.8 0
0 0 0 0 0 994.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
23.19
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Sn_d S
Final Energy/Atom
-4.4956 eV
Corrected Energy
-19.3094 eV
-19.3094 eV = -17.9824 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100672
  • 651020

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)