Ca3Sn2S7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866873 · Space group: Cccm (#66)

Materials Project API

Basic Information

Formula

Ca3Sn2S7

MP-ID

mp-866873

Elements

Sites

Density

3.2063

g/cm³

Volume

602.95

Å³

Cell a

12.7102

Cell b

12.7102

Cell c

6.9923

α Angle

90.00

β Angle

90.00

γ Angle

147.74

Space Group

Cccm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.24	12.2098	18.3	(1,-1,0)
13.05	6.7844	6.0	(1,0,0)
14.51	6.1049	71.2	(2,-2,0)
18.22	4.8691	88.8	(1,0,1)
20.95	4.2411	15.2	(2,-1,1)
21.84	4.0699	1.1	(3,-3,0)
22.13	4.0170	10.7	(3,-2,0)
25.22	3.5312	34.9	(1,1,0)
25.48	3.4961	45.1	(0,0,2)
25.57	3.4831	100.0	(3,-2,1)
28.54	3.1278	1.3	(4,-3,0)
28.73	3.1078	6.3	(1,0,2)
29.22	3.0567	1.6	(3,-1,0)
29.26	3.0525	4.9	(4,-4,0)
30.57	2.9241	1.6	(2,-1,2)
31.33	2.8551	2.4	(4,-3,1)
33.60	2.6672	1.4	(4,-2,0)
33.80	2.6520	1.8	(3,-3,2)
33.99	2.6372	7.8	(3,-2,2)
35.44	2.5328	7.8	(5,-4,0)
36.15	2.4845	99.1	(1,1,2)
36.81	2.4420	20.3	(5,-5,0)
36.92	2.4346	4.5	(2,0,2)
37.78	2.3814	60.5	(5,-4,1)

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Energy Properties

Formation Energy/atom

-1.24463

eV/atom

Energy/atom

-4.82777

eV/atom

Energy above Hull

0.3126

eV/atom

Uncorrected Energy

-4.5344

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

0.5501

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.365

Family

S-rich Multi-Component

Matrix Element

S · 0.583

Related Tasks

Related computation task IDs (2)

aaaciafr aaaegepv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866873

Reference Citation

The crystal structure and related material properties of Ca3Sn2S7 were obtained from the Materials Project database (MP-ID: mp-866873, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.71018717
_cell_length_b   12.71018717
_cell_length_c   6.99224600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.73884268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sn2S7
_chemical_formula_sum   'Ca6 Sn4 S14'
_cell_volume   602.95129783
_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  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.00000000  1.0
  Ca  Ca2  1  0.71000300  0.85094700  0.50000000  1.0
  Ca  Ca3  1  0.28999700  0.14905300  0.50000000  1.0
  Ca  Ca4  1  0.14905300  0.28999700  0.00000000  1.0
  Ca  Ca5  1  0.85094700  0.71000300  0.00000000  1.0
  Sn  Sn6  1  0.89895200  0.61499400  0.50000000  1.0
  Sn  Sn7  1  0.10104800  0.38500600  0.50000000  1.0
  Sn  Sn8  1  0.38500600  0.10104800  0.00000000  1.0
  Sn  Sn9  1  0.61499400  0.89895200  0.00000000  1.0
  S  S10  1  0.00000000  0.50000000  0.50000000  1.0
  S  S11  1  0.50000000  0.00000000  0.00000000  1.0
  S  S12  1  0.17406400  0.82593600  0.25000000  1.0
  S  S13  1  0.82593600  0.17406400  0.25000000  1.0
  S  S14  1  0.82593600  0.17406400  0.75000000  1.0
  S  S15  1  0.17406400  0.82593600  0.75000000  1.0
  S  S16  1  0.88008700  0.79280100  0.50000000  1.0
  S  S17  1  0.11991300  0.20719900  0.50000000  1.0
  S  S18  1  0.20719900  0.11991300  0.00000000  1.0
  S  S19  1  0.79280100  0.88008700  0.00000000  1.0
  S  S20  1  0.37747200  0.62252800  0.25000000  1.0
  S  S21  1  0.62252800  0.37747200  0.25000000  1.0
  S  S22  1  0.62252800  0.37747200  0.75000000  1.0
  S  S23  1  0.37747200  0.62252800  0.75000000  1.0

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