Ca2SnS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866496 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ca2SnS4

MP-ID

mp-866496

Elements

Sites

Density

3.2958

g/cm³

Volume

659.28

Å³

Cell a

3.7157

Cell b

13.2125

Cell c

13.4290

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
9.39	9.4183	100.0	(0,1,1)
13.19	6.7145	28.7	(0,0,2)
14.80	5.9859	19.9	(0,1,2)
14.95	5.9278	19.0	(0,2,1)
18.84	4.7091	3.7	(0,2,2)
21.23	4.1849	36.2	(0,3,1)
24.01	3.7057	96.4	(0,2,3)
24.17	3.6827	7.7	(0,3,2)
24.86	3.5811	10.6	(1,0,1)
25.78	3.4564	27.1	(1,1,1)
26.55	3.3573	3.3	(0,0,4)
26.99	3.3031	16.0	(0,4,0)
27.41	3.2539	5.1	(0,1,4)
27.81	3.2075	2.6	(0,4,1)
28.27	3.1569	9.8	(1,1,2)
28.43	3.1394	1.2	(0,3,3)
29.85	2.9929	33.4	(0,2,4)
30.15	2.9639	1.2	(0,4,2)
30.65	2.9170	34.5	(1,2,2)
31.29	2.8591	14.8	(1,0,3)
32.22	2.7785	98.9	(1,3,1)
33.56	2.6700	9.5	(0,3,4)
34.17	2.6239	8.2	(1,2,3)
34.28	2.6156	80.6	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.39059

eV/atom

Energy/atom

-4.90064

eV/atom

Energy above Hull

0.2877

eV/atom

Uncorrected Energy

-4.6132

eV/atom

Volume/atom

23.55

Å³

c/a Ratio

3.6141

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

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 · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6903

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-113.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.370

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaaciaad aaadromb aaaedkzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866496

Reference Citation

The crystal structure and related material properties of Ca2SnS4 were obtained from the Materials Project database (MP-ID: mp-866496, 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_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71569200
_cell_length_b   13.21246200
_cell_length_c   13.42901400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SnS4
_chemical_formula_sum   'Ca8 Sn4 S16'
_cell_volume   659.27648439
_cell_formula_units_Z   4
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  0.75000000  0.39500100  0.42165200  1.0
  Ca  Ca1  1  0.75000000  0.89500100  0.07834800  1.0
  Ca  Ca2  1  0.25000000  0.60499900  0.57834800  1.0
  Ca  Ca3  1  0.25000000  0.10499900  0.92165200  1.0
  Ca  Ca4  1  0.75000000  0.35408200  0.78143400  1.0
  Ca  Ca5  1  0.75000000  0.85408200  0.71856600  1.0
  Ca  Ca6  1  0.25000000  0.64591800  0.21856600  1.0
  Ca  Ca7  1  0.25000000  0.14591800  0.28143400  1.0
  Sn  Sn8  1  0.25000000  0.37226700  0.08112800  1.0
  Sn  Sn9  1  0.25000000  0.87226700  0.41887200  1.0
  Sn  Sn10  1  0.75000000  0.62773300  0.91887200  1.0
  Sn  Sn11  1  0.75000000  0.12773300  0.58112800  1.0
  S  S12  1  0.25000000  0.20184600  0.72895200  1.0
  S  S13  1  0.25000000  0.70184600  0.77104800  1.0
  S  S14  1  0.75000000  0.79815400  0.27104800  1.0
  S  S15  1  0.75000000  0.29815400  0.22895200  1.0
  S  S16  1  0.25000000  0.03800700  0.11615000  1.0
  S  S17  1  0.25000000  0.53800700  0.38385000  1.0
  S  S18  1  0.75000000  0.96199300  0.88385000  1.0
  S  S19  1  0.75000000  0.46199300  0.61615000  1.0
  S  S20  1  0.75000000  0.27130900  0.97696200  1.0
  S  S21  1  0.75000000  0.77130900  0.52303800  1.0
  S  S22  1  0.25000000  0.72869100  0.02303800  1.0
  S  S23  1  0.25000000  0.22869100  0.47696200  1.0
  S  S24  1  0.25000000  0.48169500  0.89616800  1.0
  S  S25  1  0.25000000  0.98169500  0.60383200  1.0
  S  S26  1  0.75000000  0.51830500  0.10383200  1.0
  S  S27  1  0.75000000  0.01830500  0.39616800  1.0

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