Ca2SnS4
Elasticity Data ELAMP-ID: mp-866522 · Space group: C2/m (#12)
Basic Information
Formula
Ca2SnS4
MP-ID
mp-866522
Elements
3
Sites
7
Density
3.1754
g/cm³
Volume
171.07
ų
Cell a
7.2367
Å
Cell b
7.2367
Å
Cell c
7.1433
Å
α Angle
61.57
°
β Angle
61.57
°
γ Angle
31.75
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 14.27 | 6.2068 | 63.5 | (0,0,1) |
| 14.53 | 6.0945 | 100.0 | (1,1,1) |
| 14.65 | 6.0481 | 12.3 | (1,1,0) |
| 23.64 | 3.7631 | 41.6 | (1,0,0) |
| 24.94 | 3.5709 | 27.9 | (1,1,2) |
| 25.14 | 3.5429 | 27.1 | (1,1,-1) |
| 25.60 | 3.4802 | 44.4 | (2,2,1) |
| 25.73 | 3.4630 | 64.6 | (1,0,1) |
| 28.77 | 3.1034 | 23.1 | (0,0,2) |
| 29.31 | 3.0472 | 5.0 | (2,2,2) |
| 29.54 | 3.0240 | 1.5 | (2,2,0) |
| 29.60 | 3.0184 | 8.8 | (1,0,-1) |
| 29.86 | 2.9922 | 52.5 | (2,1,1) |
| 31.67 | 2.8251 | 70.7 | (2,1,0) |
| 34.74 | 2.5819 | 17.2 | (2,1,2) |
| 38.38 | 2.3451 | 8.4 | (1,1,3) |
| 38.61 | 2.3318 | 23.5 | (1,1,-2) |
| 38.70 | 2.3266 | 2.3 | (2,2,3) |
| 39.36 | 2.2893 | 39.5 | (2,1,-1) |
| 39.45 | 2.2843 | 30.2 | (3,3,2) |
| 39.58 | 2.2769 | 1.8 | (3,3,1) |
| 39.77 | 2.2665 | 55.9 | (3,2,1) |
| 40.42 | 2.2315 | 35.3 | (1,0,-2) |
| 41.03 | 2.2000 | 33.7 | (3,2,2) |
Energy Properties
Formation Energy/atom
-1.53081
eV/atom
Energy/atom
-5.04086
eV/atom
Energy above Hull
0.1475
eV/atom
Uncorrected Energy
-4.7534
eV/atom
Volume/atom
24.44
ų
c/a Ratio
0.9871
Electronic Properties
Metallic
Non-metal
Band Gap
1.060
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
46.185
GPa
GVRH
17.604
GPa
Young's Modulus E
46.858
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.624
Vickers Hardness Est.
0.464
GPa
Ductility
Brittle
Anisotropy
4.057
Lame λ
34.449
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.0570
Homogeneous Poisson ν
0.3310
Debye Temperature
270.8
K
Sound Velocity
2,640.5
m/s
Homogeneity
0.3310
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866522
Reference Citation
The crystal structure and related material properties of Ca2SnS4 were obtained from the Materials Project database (MP-ID: mp-866522, 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_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23671565
_cell_length_b 7.23671565
_cell_length_c 7.14332306
_cell_angle_alpha 61.56809636
_cell_angle_beta 61.56809636
_cell_angle_gamma 31.75467591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnS4
_chemical_formula_sum 'Ca2 Sn1 S4'
_cell_volume 171.06835273
_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
Ca Ca0 1 0.71057000 0.71057000 0.30759600 1.0
Ca Ca1 1 0.28943000 0.28943000 0.69240400 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.63264400 0.63264400 0.00536700 1.0
S S4 1 0.36735600 0.36735600 0.99463300 1.0
S S5 1 0.88946300 0.88946300 0.39615800 1.0
S S6 1 0.11053700 0.11053700 0.60384200 1.0
