CaSnS3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-866629 · Space group: P-1 (#2)
Basic Information
Formula
CaSnS3
MP-ID
mp-866629
Elements
3
Sites
90
Density
3.0978
g/cm³
Volume
2,460.24
ų
Cell a
12.3225
Å
Cell b
13.0018
Å
Cell c
17.1905
Å
α Angle
100.90
°
β Angle
86.55
°
γ Angle
114.51
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.60 | 11.6354 | 10.4 | (0,1,0) |
| 7.89 | 11.2095 | 4.0 | (1,0,0) |
| 8.40 | 10.5220 | 8.3 | (1,-1,0) |
| 9.24 | 9.5700 | 2.6 | (1,-1,1) |
| 9.56 | 9.2512 | 29.2 | (1,0,1) |
| 10.48 | 8.4385 | 4.3 | (0,0,2) |
| 10.53 | 8.4015 | 3.6 | (1,-1,-1) |
| 11.79 | 7.5057 | 4.9 | (0,1,-2) |
| 13.03 | 6.7951 | 5.9 | (1,1,0) |
| 13.26 | 6.6768 | 14.6 | (1,0,2) |
| 13.98 | 6.3339 | 33.9 | (1,-2,1) |
| 14.03 | 6.3109 | 3.4 | (0,1,2) |
| 14.62 | 6.0609 | 9.0 | (1,1,1) |
| 15.01 | 5.9032 | 11.1 | (2,-1,1) |
| 15.23 | 5.8177 | 3.1 | (0,2,0) |
| 15.73 | 5.6330 | 35.0 | (2,-1,-1) |
| 15.75 | 5.6257 | 11.1 | (0,0,3) |
| 15.82 | 5.6030 | 4.3 | (1,-2,-1) |
| 15.85 | 5.5906 | 4.4 | (1,-2,2) |
| 16.56 | 5.3518 | 1.1 | (2,0,-1) |
| 16.77 | 5.2870 | 9.4 | (2,0,1) |
| 16.85 | 5.2610 | 10.8 | (2,-2,0) |
| 16.88 | 5.2536 | 1.0 | (0,2,-2) |
| 16.91 | 5.2420 | 2.1 | (2,-2,1) |
Energy Properties
Formation Energy/atom
-1.20387
eV/atom
Energy/atom
-4.88934
eV/atom
Energy above Hull
0.1838
eV/atom
Uncorrected Energy
-4.5875
eV/atom
Volume/atom
27.34
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0500
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
B
Score
0.452
Family
S-rich Multi-Component
Matrix Element
S · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866629
Reference Citation
The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-866629, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}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 12.32244500
_cell_length_b 13.00183032
_cell_length_c 17.19045021
_cell_angle_alpha 100.89577021
_cell_angle_beta 86.54603308
_cell_angle_gamma 114.51282350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca18 Sn18 S54'
_cell_volume 2460.23574388
_cell_formula_units_Z 18
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 0.44393800 0.89452400 0.11209500 1.0
Ca Ca1 1 0.55606200 0.10547600 0.88790500 1.0
Ca Ca2 1 0.68189200 0.89285800 0.74873500 1.0
Ca Ca3 1 0.31810800 0.10714200 0.25126500 1.0
Ca Ca4 1 0.03618200 0.82163600 0.36290400 1.0
Ca Ca5 1 0.96381800 0.17836400 0.63709600 1.0
Ca Ca6 1 0.38102900 0.37181800 0.04374200 1.0
Ca Ca7 1 0.61897100 0.62818200 0.95625800 1.0
Ca Ca8 1 0.76617800 0.44614300 0.75284900 1.0
Ca Ca9 1 0.23382200 0.55385700 0.24715100 1.0
Ca Ca10 1 0.09762300 0.37932700 0.46892600 1.0
Ca Ca11 1 0.90237700 0.62067300 0.53107400 1.0
Ca Ca12 1 0.22090700 0.00987700 0.99860100 1.0
Ca Ca13 1 0.77909300 0.99012300 0.00139900 1.0
Ca Ca14 1 0.51629500 0.04535800 0.62826200 1.0
Ca Ca15 1 0.48370500 0.95464200 0.37173800 1.0
Ca Ca16 1 0.91236600 0.07737000 0.30309900 1.0
Ca Ca17 1 0.08763400 0.92263000 0.69690100 1.0
Sn Sn18 1 0.43166600 0.24248600 0.77407600 1.0
Sn Sn19 1 0.56833400 0.75751400 0.22592400 1.0
Sn Sn20 1 0.74987200 0.28699600 0.48847800 1.0
Sn Sn21 1 0.25012800 0.71300400 0.51152200 1.0
Sn Sn22 1 0.01161500 0.29388500 0.11724700 1.0
Sn Sn23 1 0.98838500 0.70611500 0.88275300 1.0
Sn Sn24 1 0.16677100 0.46801400 0.93924100 1.0
Sn Sn25 1 0.83322900 0.53198600 0.06075900 1.0
Sn Sn26 1 0.51704000 0.44466900 0.60729100 1.0
Sn Sn27 1 0.48296000 0.55533100 0.39270900 1.0
Sn Sn28 1 0.85760500 0.52018900 0.31212200 1.0
Sn Sn29 1 0.14239500 0.47981100 0.68787800 1.0
Sn Sn30 1 0.31598000 0.79951800 0.83110200 1.0
Sn Sn31 1 0.68402000 0.20048200 0.16889800 1.0
Sn Sn32 1 0.71828000 0.85283300 0.51067300 1.0
Sn Sn33 1 0.28172000 0.14716700 0.48932700 1.0
Sn Sn34 1 0.00371400 0.78097100 0.12486400 1.0
Sn Sn35 1 0.99628600 0.21902900 0.87513600 1.0
S S36 1 0.62108300 0.22081000 0.75850900 1.0
S S37 1 0.37891700 0.77919000 0.24149100 1.0
S S38 1 0.88273100 0.19149900 0.47925600 1.0
S S39 1 0.11726900 0.80850100 0.52074400 1.0
S S40 1 0.25129800 0.21723400 0.14700900 1.0
S S41 1 0.74870200 0.78276600 0.85299100 1.0
S S42 1 0.38495600 0.20453200 0.90856200 1.0
S S43 1 0.61504400 0.79546800 0.09143800 1.0
S S44 1 0.73690400 0.44025900 0.59309100 1.0
S S45 1 0.26309600 0.55974100 0.40690900 1.0
S S46 1 0.83388800 0.11693000 0.16267200 1.0
S S47 1 0.16611200 0.88307000 0.83732800 1.0
S S48 1 0.31347600 0.09864900 0.66291800 1.0
S S49 1 0.68652400 0.90135100 0.33708200 1.0
S S50 1 0.54706300 0.15613100 0.48578000 1.0
S S51 1 0.45293700 0.84386900 0.51422000 1.0
S S52 1 0.08300900 0.32175800 0.25167400 1.0
S S53 1 0.91699100 0.67824200 0.74832600 1.0
S S54 1 0.14326800 0.65410900 0.94097300 1.0
S S55 1 0.85673200 0.34589100 0.05902700 1.0
S S56 1 0.62039000 0.68014700 0.63762600 1.0
S S57 1 0.37961000 0.31985300 0.36237400 1.0
S S58 1 0.80292800 0.65517200 0.40107500 1.0
S S59 1 0.19707200 0.34482800 0.59892500 1.0
S S60 1 0.37153100 0.49120200 0.92579900 1.0
S S61 1 0.62846900 0.50879800 0.07420100 1.0
S S62 1 0.51981800 0.44685900 0.75792200 1.0
S S63 1 0.48018200 0.55314100 0.24207800 1.0
S S64 1 0.04273500 0.62926000 0.25430600 1.0
S S65 1 0.95726500 0.37074000 0.74569400 1.0
S S66 1 0.19087500 0.46275200 0.08322800 1.0
S S67 1 0.80912500 0.53724800 0.91677200 1.0
S S68 1 0.31848600 0.61375400 0.76449700 1.0
S S69 1 0.68151400 0.38624600 0.23550300 1.0
S S70 1 0.90205600 0.42196000 0.40816000 1.0
S S71 1 0.09794400 0.57804000 0.59184000 1.0
S S72 1 0.40063100 0.91367200 0.95758200 1.0
S S73 1 0.59936900 0.08632800 0.04241800 1.0
S S74 1 0.72985100 0.01445900 0.62414000 1.0
S S75 1 0.27014900 0.98554100 0.37586000 1.0
S S76 1 0.92412200 0.86379900 0.23844200 1.0
S S77 1 0.07587800 0.13620100 0.76155800 1.0
S S78 1 0.46902600 0.92279700 0.75342800 1.0
S S79 1 0.53097400 0.07720300 0.24657200 1.0
S S80 1 0.94000800 0.96756300 0.45212000 1.0
S S81 1 0.05999200 0.03243700 0.54788000 1.0
S S82 1 0.21584200 0.90209200 0.13189600 1.0
S S83 1 0.78415800 0.09790800 0.86810400 1.0
S S84 1 0.59926600 0.80982200 0.89587100 1.0
S S85 1 0.40073400 0.19017800 0.10412900 1.0
S S86 1 0.80215000 0.77069900 0.61674600 1.0
S S87 1 0.19785000 0.22930100 0.38325400 1.0
S S88 1 0.96624300 0.84763900 0.00088900 1.0
S S89 1 0.03375700 0.15236100 0.99911100 1.0
