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Ca3Sn2S7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866849 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Sn2S7
MP-ID
mp-866849
Elements
3
Sites
12
Density
3.2895
g/cm³
Volume
293.85
ų
Cell a
12.2548
Å
Cell b
12.2548
Å
Cell c
12.2548
Å
α Angle
156.44
°
β Angle
156.44
°
γ Angle
33.57
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.53 11.7328 25.2 (1,1,-1)
15.10 5.8664 60.7 (2,2,-2)
18.12 4.8944 69.3 (1,0,-1)
21.07 4.2155 16.3 (2,1,-2)
22.74 3.9109 4.9 (3,3,-3)
25.17 3.5387 79.5 (1,-1,0)
26.03 3.4233 66.1 (3,2,-3)
26.31 3.3880 3.1 (2,0,-1)
29.48 3.0301 2.9 (3,1,-2)
30.48 2.9332 5.7 (4,4,-4)
32.14 2.7851 2.4 (4,3,-4)
34.17 2.6240 15.0 (4,2,-3)
35.89 2.5023 100.0 (1,-1,1)
36.72 2.4472 2.3 (2,0,-2)
38.36 2.3466 17.7 (5,5,-5)
38.95 2.3123 61.3 (5,4,-5)
39.14 2.3016 23.6 (3,1,-3)
39.92 2.2583 18.2 (5,3,-4)
40.49 2.2280 18.7 (2,-1,-1)
41.99 2.1517 5.9 (3,0,-2)
42.91 2.1078 3.5 (4,2,-4)
44.87 2.0201 32.5 (4,1,-3)
46.26 1.9624 1.3 (6,5,-6)
46.43 1.9557 8.8 (6,4,-5)
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Energy Properties

Formation Energy/atom
-1.19788
eV/atom
Energy/atom
-4.78102
eV/atom
Energy above Hull
0.3593
eV/atom
Uncorrected Energy
-4.4876
eV/atom
Volume/atom
24.49
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0059
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 · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.0442
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.747%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6632
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-106.373
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.365
Family
S-rich Multi-Component
Matrix Element
S · 0.583

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-866849
Reference Citation

The crystal structure and related material properties of Ca3Sn2S7 were obtained from the Materials Project database (MP-ID: mp-866849, 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_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.25480904
_cell_length_b   12.25480904
_cell_length_c   12.25480904
_cell_angle_alpha   156.43633757
_cell_angle_beta   156.43633757
_cell_angle_gamma   33.56771831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sn2S7
_chemical_formula_sum   'Ca3 Sn2 S7'
_cell_volume   293.84874621
_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  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca1  1  0.32823000  0.32823000  0.00000000  1.0
  Ca  Ca2  1  0.67177000  0.67177000  0.00000000  1.0
  Sn  Sn3  1  0.11129000  0.11129000  0.00000000  1.0
  Sn  Sn4  1  0.88871000  0.88871000  0.00000000  1.0
  S  S5  1  0.00000000  0.00000000  0.00000000  1.0
  S  S6  1  0.09025900  0.59025900  0.50000000  1.0
  S  S7  1  0.59025900  0.09025900  0.50000000  1.0
  S  S8  1  0.90974100  0.40974100  0.50000000  1.0
  S  S9  1  0.40974100  0.90974100  0.50000000  1.0
  S  S10  1  0.21346100  0.21346100  0.00000000  1.0
  S  S11  1  0.78653900  0.78653900  0.00000000  1.0
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