Navigation

HEAS Data Platform · Materials Science Database

CaSn4S9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1100380 · Space group: P2/c (#13)

Basic Information

Formula
CaSn4S9
MP-ID
mp-1100380
Elements
3
Sites
28
Density
3.8694
g/cm³
Volume
689.64
ų
Cell a
6.8765
Å
Cell b
8.2908
Å
Cell c
12.3103
Å
α Angle
100.69
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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)
2θd (Å)Ihkl
10.86 8.1468 100.0 (0,1,0)
14.82 5.9781 16.0 (1,0,1)
16.55 5.3550 10.0 (0,1,-2)
19.55 4.5415 1.5 (1,0,2)
19.84 4.4751 79.4 (0,1,2)
21.03 4.2250 10.9 (1,1,-2)
23.97 3.7128 4.9 (0,2,-2)
25.30 3.5198 30.1 (1,2,-1)
25.41 3.5047 6.6 (1,2,0)
25.61 3.4783 17.8 (1,0,3)
25.91 3.4382 31.6 (2,0,0)
26.20 3.4016 66.3 (1,1,-3)
26.96 3.3072 6.8 (2,0,1)
27.30 3.2670 12.2 (1,2,-2)
27.61 3.2312 4.0 (1,2,1)
28.17 3.1677 6.9 (2,1,0)
28.60 3.1210 3.0 (0,2,2)
28.61 3.1200 6.8 (2,1,-1)
29.54 3.0241 3.3 (0,0,4)
29.66 3.0116 12.9 (2,1,1)
31.02 2.8828 17.3 (1,2,-3)
32.34 2.7683 11.3 (1,0,4)
32.34 2.7682 1.9 (1,1,-4)
32.85 2.7264 51.4 (2,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.80229
eV/atom
Energy/atom
-4.75089
eV/atom
Energy above Hull
0.1494
eV/atom
Uncorrected Energy
-4.4275
eV/atom
Volume/atom
24.63
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
0.0021
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 · 0.643
Element Family
Metalloid-Nonmetal
Solute Fraction
0.357
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8305
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9045
J/mol·K
Ω Parameter
0.0521
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.926%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4517
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.723
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7559
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.530
Family
S-rich Multi-Component
Matrix Element
S · 0.643

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1100380
Reference Citation

The crystal structure and related material properties of CaSn4S9 were obtained from the Materials Project database (MP-ID: mp-1100380, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CaSn4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87646600
_cell_length_b   8.29075638
_cell_length_c   12.31028103
_cell_angle_alpha   100.69261728
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn4S9
_chemical_formula_sum   'Ca2 Sn8 S18'
_cell_volume   689.63676685
_cell_formula_units_Z   2
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  0.22179900  0.00000000  0.25000000  1.0
  Ca  Ca1  1  0.77820100  0.00000000  0.75000000  1.0
  Sn  Sn2  1  0.22155800  0.42629000  0.06125500  1.0
  Sn  Sn3  1  0.22155800  0.57371000  0.43874500  1.0
  Sn  Sn4  1  0.77844200  0.57371000  0.93874500  1.0
  Sn  Sn5  1  0.77844200  0.42629000  0.56125500  1.0
  Sn  Sn6  1  0.69972000  0.30666800  0.16224700  1.0
  Sn  Sn7  1  0.69972000  0.69333200  0.33775300  1.0
  Sn  Sn8  1  0.30028000  0.69333200  0.83775300  1.0
  Sn  Sn9  1  0.30028000  0.30666800  0.66224700  1.0
  S  S10  1  0.84607300  0.02106500  0.16985000  1.0
  S  S11  1  0.84607300  0.97893500  0.33015000  1.0
  S  S12  1  0.15392700  0.97893500  0.83015000  1.0
  S  S13  1  0.15392700  0.02106500  0.66985000  1.0
  S  S14  1  0.38716600  0.16403500  0.09466700  1.0
  S  S15  1  0.38716600  0.83596500  0.40533300  1.0
  S  S16  1  0.61283400  0.83596500  0.90533300  1.0
  S  S17  1  0.61283400  0.16403500  0.59466700  1.0
  S  S18  1  0.43352500  0.39631500  0.86521400  1.0
  S  S19  1  0.43352500  0.60368500  0.63478600  1.0
  S  S20  1  0.56647500  0.60368500  0.13478600  1.0
  S  S21  1  0.56647500  0.39631500  0.36521400  1.0
  S  S22  1  0.89515900  0.27736800  0.97951600  1.0
  S  S23  1  0.89515900  0.72263200  0.52048400  1.0
  S  S24  1  0.10484100  0.72263200  0.02048400  1.0
  S  S25  1  0.10484100  0.27736800  0.47951600  1.0
  S  S26  1  0.02400900  0.50000000  0.25000000  1.0
  S  S27  1  0.97599100  0.50000000  0.75000000  1.0
Get direct link