CaSnS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866894 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaSnS3

MP-ID

mp-866894

Elements

Sites

Density

3.2181

g/cm³

Volume

131.57

Å³

Cell a

5.7034

Cell b

5.7034

Cell c

4.1201

α Angle

90.00

β Angle

90.00

γ Angle

100.97

Space Group

Amm2

Point Group

mm2

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
15.83	5.5992	33.0	(1,0,0)
20.18	4.3999	21.7	(1,-1,0)
21.57	4.1201	75.5	(0,0,1)
24.53	3.6291	27.5	(1,1,0)
26.87	3.3185	88.0	(1,0,1)
29.71	3.0074	18.6	(1,-1,1)
31.97	2.7996	63.2	(2,0,0)
32.89	2.7233	3.3	(1,1,1)
32.94	2.7195	33.5	(2,-1,0)
38.59	2.3328	4.7	(2,1,0)
38.89	2.3156	100.0	(2,0,1)
39.71	2.2697	16.3	(2,-1,1)
41.03	2.1999	8.8	(2,-2,0)
43.95	2.0600	23.1	(0,0,2)
44.64	2.0300	20.3	(2,1,1)
46.81	1.9406	22.9	(2,-2,1)
47.00	1.9333	5.7	(1,0,2)
48.38	1.8813	1.2	(3,-1,0)
48.79	1.8664	12.8	(3,0,0)
48.81	1.8657	4.7	(1,-1,2)
50.28	1.8145	15.1	(2,2,0)
50.98	1.7915	7.9	(1,1,2)
53.55	1.7113	13.1	(3,-1,1)
53.58	1.7104	11.8	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.89259

eV/atom

Energy/atom

-4.57807

eV/atom

Energy above Hull

0.4951

eV/atom

Uncorrected Energy

-4.2763

eV/atom

Volume/atom

26.31

Å³

c/a Ratio

0.7224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaaciabl aaadblqc aaadutwo aaaepndk aaafbnzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866894

Reference Citation

The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-866894, 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

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Raw CIF Data

# generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70338910
_cell_length_b   5.70338910
_cell_length_c   4.12008000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.96746350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca1 Sn1 S3'
_cell_volume   131.57279279
_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  0.74387400  0.25612600  0.00000000  1.0
  Sn  Sn1  1  0.10825500  0.89174500  0.50000000  1.0
  S  S2  1  0.53620700  0.46379300  0.50000000  1.0
  S  S3  1  0.55730800  0.92564500  0.50000000  1.0
  S  S4  1  0.07435500  0.44269200  0.50000000  1.0

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