CaSnS3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-867047 · Space group: C2 (#5)
Basic Information
Formula
CaSnS3
MP-ID
mp-867047
Elements
3
Sites
60
Density
3.1180
g/cm³
Volume
1,629.52
ų
Cell a
16.0507
Å
Cell b
16.0507
Å
Cell c
16.1887
Å
α Angle
65.64
°
β Angle
65.64
°
γ Angle
25.54
°
Space Group
C2
Point Group
2
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 |
|---|---|---|---|
| 6.03 | 14.6690 | 23.1 | (0,0,1) |
| 6.23 | 14.1842 | 3.3 | (1,1,0) |
| 6.59 | 13.4211 | 19.8 | (1,1,1) |
| 10.35 | 8.5487 | 1.7 | (1,1,-1) |
| 10.99 | 8.0511 | 6.1 | (1,1,2) |
| 11.33 | 7.8094 | 1.5 | (2,2,1) |
| 12.48 | 7.0921 | 2.1 | (2,2,0) |
| 12.86 | 6.8844 | 7.3 | (1,0,0) |
| 13.19 | 6.7106 | 4.1 | (2,2,2) |
| 13.64 | 6.4938 | 9.7 | (1,0,1) |
| 14.76 | 5.9998 | 11.0 | (1,0,-1) |
| 15.24 | 5.8135 | 5.6 | (2,1,1) |
| 15.78 | 5.6173 | 22.1 | (1,1,-2) |
| 16.02 | 5.5333 | 2.2 | (2,2,-1) |
| 16.49 | 5.3762 | 14.6 | (1,1,3) |
| 16.73 | 5.2983 | 3.6 | (1,0,2) |
| 17.10 | 5.1860 | 8.7 | (3,3,1) |
| 17.13 | 5.1770 | 10.8 | (2,2,3) |
| 17.16 | 5.1687 | 4.8 | (2,1,2) |
| 17.50 | 5.0685 | 3.6 | (3,3,2) |
| 18.13 | 4.8920 | 35.3 | (2,1,-1) |
| 18.56 | 4.7807 | 1.3 | (1,0,-2) |
| 18.77 | 4.7281 | 1.1 | (3,3,0) |
| 18.91 | 4.6930 | 4.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.17486
eV/atom
Energy/atom
-4.86033
eV/atom
Energy above Hull
0.2128
eV/atom
Uncorrected Energy
-4.5585
eV/atom
Volume/atom
27.16
ų
c/a Ratio
1.0086
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.432
Family
S-rich Multi-Component
Matrix Element
S · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867047
Reference Citation
The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-867047, 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 16.05072377
_cell_length_b 16.05072377
_cell_length_c 16.18866693
_cell_angle_alpha 65.63586428
_cell_angle_beta 65.63586428
_cell_angle_gamma 25.54315541
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca12 Sn12 S36'
_cell_volume 1629.52207449
_cell_formula_units_Z 12
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 0.54367400 0.70276200 0.18807900 1.0
Ca Ca1 1 0.29723800 0.45632600 0.81192100 1.0
Ca Ca2 1 0.67741500 0.82091900 0.58730500 1.0
Ca Ca3 1 0.17908100 0.32258500 0.41269500 1.0
Ca Ca4 1 0.22715700 0.28469100 0.75578900 1.0
Ca Ca5 1 0.71530900 0.77284300 0.24421100 1.0
Ca Ca6 1 0.74858000 0.00395900 0.64218700 1.0
Ca Ca7 1 0.99604100 0.25142000 0.35781300 1.0
Ca Ca8 1 0.50792100 0.73179800 0.92356500 1.0
Ca Ca9 1 0.26820200 0.49207900 0.07643500 1.0
Ca Ca10 1 0.82631300 0.17368700 0.00000000 1.0
Ca Ca11 1 0.26879400 0.73120600 0.50000000 1.0
Sn Sn12 1 0.42189700 0.55163500 0.22336000 1.0
Sn Sn13 1 0.44836500 0.57810300 0.77664000 1.0
Sn Sn14 1 0.94837200 0.04946200 0.67842400 1.0
Sn Sn15 1 0.95053800 0.05162800 0.32157600 1.0
Sn Sn16 1 0.01373400 0.21366700 0.06588600 1.0
Sn Sn17 1 0.78633300 0.98626600 0.93411400 1.0
Sn Sn18 1 0.24047000 0.48097400 0.50940600 1.0
Sn Sn19 1 0.51902600 0.75953000 0.49059400 1.0
Sn Sn20 1 0.00074400 0.21115700 0.78152500 1.0
Sn Sn21 1 0.78884300 0.99925600 0.21847500 1.0
Sn Sn22 1 0.69943900 0.84367100 0.94139000 1.0
Sn Sn23 1 0.15632900 0.30056100 0.05861000 1.0
S S24 1 0.62818100 0.51443300 0.09413700 1.0
S S25 1 0.48556700 0.37181900 0.90586300 1.0
S S26 1 0.03871100 0.93758900 0.18334800 1.0
S S27 1 0.06241100 0.96128900 0.81665200 1.0
S S28 1 0.52275700 0.35776900 0.13688800 1.0
S S29 1 0.64223100 0.47724300 0.86311200 1.0
S S30 1 0.08011700 0.78889500 0.68386800 1.0
S S31 1 0.21110500 0.91988300 0.31613200 1.0
S S32 1 0.12942500 0.00116900 0.54727200 1.0
S S33 1 0.99883100 0.87057500 0.45272800 1.0
S S34 1 0.58424500 0.32870100 0.67209200 1.0
S S35 1 0.67129900 0.41575500 0.32790800 1.0
S S36 1 0.44958800 0.93451000 0.01716600 1.0
S S37 1 0.06549000 0.55041200 0.98283400 1.0
S S38 1 0.10633000 0.06189700 0.94677300 1.0
S S39 1 0.93810300 0.89367000 0.05322700 1.0
S S40 1 0.97101800 0.42284300 0.95412800 1.0
S S41 1 0.57715700 0.02898200 0.04587200 1.0
S S42 1 0.96962600 0.65711700 0.65519700 1.0
S S43 1 0.34288300 0.03037400 0.34480300 1.0
S S44 1 0.52391100 0.35330200 0.56243700 1.0
S S45 1 0.64669800 0.47608900 0.43756300 1.0
S S46 1 0.47477000 0.14887400 0.59132700 1.0
S S47 1 0.85112600 0.52523000 0.40867300 1.0
S S48 1 0.88424800 0.49841400 0.73370200 1.0
S S49 1 0.50158600 0.11575200 0.26629800 1.0
S S50 1 0.38976600 0.99847300 0.53561800 1.0
S S51 1 0.00152700 0.61023400 0.46438200 1.0
S S52 1 0.41165700 0.95770000 0.75837600 1.0
S S53 1 0.04230000 0.58834300 0.24162400 1.0
S S54 1 0.67834500 0.74250600 0.79696800 1.0
S S55 1 0.25749400 0.32165500 0.20303200 1.0
S S56 1 0.00014900 0.61972200 0.78779100 1.0
S S57 1 0.38027800 0.99985100 0.21220900 1.0
S S58 1 0.51561200 0.11185300 0.81400000 1.0
S S59 1 0.88814700 0.48438800 0.18600000 1.0
