Basic Information
Formula
CaSnS3
MP-ID
mp-1100323
Elements
3
Sites
20
Density
3.3780
g/cm³
Volume
501.38
ų
Cell a
6.8739
Å
Cell b
6.8739
Å
Cell c
12.2526
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.88 | 5.9530 | 43.2 | (1,0,-1,0) |
| 16.56 | 5.3545 | 100.0 | (1,0,-1,1) |
| 25.92 | 3.4370 | 61.7 | (2,-1,-1,0) |
| 26.47 | 3.3678 | 45.5 | (1,0,-1,3) |
| 30.02 | 2.9765 | 1.5 | (2,0,-2,0) |
| 32.88 | 2.7237 | 16.5 | (1,0,-1,4) |
| 33.47 | 2.6772 | 42.2 | (2,0,-2,2) |
| 37.38 | 2.4055 | 53.0 | (2,0,-2,3) |
| 39.40 | 2.2868 | 30.9 | (2,-1,-1,4) |
| 39.78 | 2.2660 | 13.7 | (1,0,-1,5) |
| 40.07 | 2.2500 | 8.8 | (3,-1,-2,0) |
| 40.77 | 2.2130 | 22.7 | (3,-1,-2,1) |
| 42.34 | 2.1347 | 18.1 | (2,0,-2,4) |
| 45.72 | 1.9843 | 13.9 | (3,0,-3,0) |
| 46.06 | 1.9707 | 20.0 | (3,-1,-2,3) |
| 48.10 | 1.8919 | 23.0 | (2,0,-2,5) |
| 50.32 | 1.8134 | 9.0 | (3,-1,-2,4) |
| 53.31 | 1.7185 | 32.9 | (4,-2,-2,0) |
| 54.49 | 1.6839 | 9.9 | (2,0,-2,6) |
| 54.66 | 1.6793 | 5.4 | (1,0,-1,7) |
| 55.15 | 1.6654 | 12.0 | (3,0,-3,4) |
| 55.44 | 1.6574 | 10.0 | (3,-1,-2,5) |
| 55.67 | 1.6511 | 2.0 | (4,-1,-3,0) |
| 55.67 | 1.6511 | 1.0 | (4,-3,-1,0) |
Energy Properties
Formation Energy/atom
-0.93422
eV/atom
Energy/atom
-4.61969
eV/atom
Energy above Hull
0.4534
eV/atom
Uncorrected Energy
-4.3179
eV/atom
Volume/atom
25.07
ų
c/a Ratio
1.7825
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0460
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.693%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6185
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-95.728
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1100323
Reference Citation
The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-1100323, 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_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87389998
_cell_length_b 6.87389998
_cell_length_c 12.25258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999981
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca4 Sn4 S12'
_cell_volume 501.37746379
_cell_formula_units_Z 4
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 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.33333300 0.66666700 0.25000000 1.0
Ca Ca3 1 0.66666700 0.33333300 0.75000000 1.0
Sn Sn4 1 0.33333300 0.66666700 0.87657700 1.0
Sn Sn5 1 0.66666700 0.33333300 0.12342300 1.0
Sn Sn6 1 0.66666700 0.33333300 0.37657700 1.0
Sn Sn7 1 0.33333300 0.66666700 0.62342300 1.0
S S8 1 0.50000000 0.50000000 0.50000000 1.0
S S9 1 0.50000000 0.00000000 0.50000000 1.0
S S10 1 0.00000000 0.50000000 0.50000000 1.0
S S11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.50000000 0.00000000 0.00000000 1.0
S S13 1 0.00000000 0.50000000 0.00000000 1.0
S S14 1 0.83715300 0.16284700 0.25000000 1.0
S S15 1 0.83715300 0.67430500 0.25000000 1.0
S S16 1 0.32569500 0.16284700 0.25000000 1.0
S S17 1 0.16284700 0.83715300 0.75000000 1.0
S S18 1 0.16284700 0.32569500 0.75000000 1.0
S S19 1 0.67430500 0.83715300 0.75000000 1.0
