Basic Information
Formula
LiSnS2
MP-ID
mp-1001783
Elements
3
Sites
4
Density
3.9924
g/cm³
Volume
78.93
ų
Cell a
6.6764
Å
Cell b
6.6764
Å
Cell c
6.6764
Å
α Angle
33.09
°
β Angle
33.09
°
γ Angle
33.09
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.05 | 6.3052 | 84.5 | (1,1,1) |
| 27.50 | 3.2439 | 59.9 | (1,0,0) |
| 28.31 | 3.1526 | 4.6 | (2,2,2) |
| 28.71 | 3.1096 | 13.1 | (1,1,0) |
| 33.15 | 2.7022 | 100.0 | (2,1,1) |
| 36.17 | 2.4837 | 21.6 | (2,1,2) |
| 36.17 | 2.4837 | 10.8 | (2,2,1) |
| 43.04 | 2.1018 | 7.3 | (3,3,3) |
| 43.32 | 2.0889 | 15.0 | (3,2,2) |
| 47.33 | 1.9206 | 23.7 | (3,2,3) |
| 47.33 | 1.9206 | 11.9 | (3,3,2) |
| 47.85 | 1.9010 | 34.8 | (1,0,-1) |
| 50.12 | 1.8201 | 21.8 | (2,1,0) |
| 56.07 | 1.6402 | 1.9 | (4,3,3) |
| 56.07 | 1.6401 | 5.7 | (1,-1,1) |
| 56.07 | 1.6401 | 2.9 | (1,1,-1) |
| 56.53 | 1.6280 | 5.5 | (3,2,1) |
| 56.76 | 1.6220 | 2.7 | (2,0,0) |
| 58.56 | 1.5763 | 6.2 | (4,4,4) |
| 59.45 | 1.5548 | 12.0 | (2,0,2) |
| 59.45 | 1.5548 | 6.0 | (2,2,0) |
| 60.76 | 1.5243 | 3.5 | (4,3,4) |
| 60.76 | 1.5243 | 1.7 | (4,4,3) |
| 61.42 | 1.5096 | 4.8 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.96053
eV/atom
Energy/atom
-4.50885
eV/atom
Energy above Hull
0.0614
eV/atom
Uncorrected Energy
-4.2574
eV/atom
Volume/atom
19.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
47.326
GPa
GVRH
26.474
GPa
Young's Modulus E
66.940
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.788
Vickers Hardness Est.
3.890
GPa
Ductility
Brittle
Anisotropy
0.263
Lame λ
29.677
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2630
Homogeneous Poisson ν
0.2640
Debye Temperature
315.4
K
Sound Velocity
2,863.7
m/s
Homogeneity
0.2640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001783
Reference Citation
The crystal structure and related material properties of LiSnS2 were obtained from the Materials Project database (MP-ID: mp-1001783, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67641765
_cell_length_b 6.67641765
_cell_length_c 6.67641781
_cell_angle_alpha 33.08630497
_cell_angle_beta 33.08630497
_cell_angle_gamma 33.08630825
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnS2
_chemical_formula_sum 'Li1 Sn1 S2'
_cell_volume 78.93473250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.75333700 0.75333700 0.75333700 1.0
S S3 1 0.24666300 0.24666300 0.24666300 1.0
