CaSnS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866951 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CaSnS3

MP-ID

mp-866951

Elements

Sites

Density

3.4009

g/cm³

Volume

373.50

Å³

Cell a

10.2062

Cell b

10.2062

Cell c

10.2062

α Angle

38.70

β Angle

38.70

γ Angle

38.70

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.45	5.7351	100.0	(1,0,0)
16.38	5.4112	27.0	(1,1,0)
19.68	4.5108	7.4	(2,1,1)
21.84	4.0692	9.6	(2,2,1)
26.36	3.3814	55.4	(1,0,-1)
26.80	3.3263	10.2	(3,2,2)
29.51	3.0272	25.2	(3,3,2)
30.69	2.9128	3.0	(1,1,-1)
33.11	2.7056	12.1	(2,2,0)
34.49	2.6007	41.2	(3,1,1)
35.23	2.5474	22.6	(4,3,3)
37.94	2.3713	11.3	(3,3,1)
38.22	2.3548	4.1	(4,4,3)
39.13	2.3022	29.8	(4,3,2)
39.97	2.2554	25.7	(4,2,2)
40.89	2.2069	22.7	(2,0,-1)
41.28	2.1870	4.1	(2,1,-1)
41.28	2.1870	2.1	(2,-1,1)
43.92	2.0615	4.4	(3,2,0)
44.53	2.0346	8.4	(4,4,2)
44.53	2.0346	16.8	(4,2,4)
46.52	1.9523	12.3	(2,-1,-1)
46.79	1.9415	2.8	(4,2,1)
46.79	1.9415	1.4	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.95252

eV/atom

Energy/atom

-4.63799

eV/atom

Energy above Hull

0.4351

eV/atom

Uncorrected Energy

-4.3362

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3176

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000850

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 (1)

aaacyrab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866951

Reference Citation

The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-866951, 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   10.20624480
_cell_length_b   10.20624480
_cell_length_c   10.20624455
_cell_angle_alpha   38.69621169
_cell_angle_beta   38.69621169
_cell_angle_gamma   38.69620872
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca3 Sn3 S9'
_cell_volume   373.49804603
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.78325600  0.78325600  0.78325600  1.0
  Ca  Ca2  1  0.21674400  0.21674400  0.21674400  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn4  1  0.61040300  0.61040300  0.61040300  1.0
  Sn  Sn5  1  0.38959700  0.38959700  0.38959700  1.0
  S  S6  1  0.50000000  0.50000000  0.00000000  1.0
  S  S7  1  0.00000000  0.50000000  0.50000000  1.0
  S  S8  1  0.50000000  0.00000000  0.50000000  1.0
  S  S9  1  0.72850800  0.72850800  0.20788100  1.0
  S  S10  1  0.20788100  0.72850800  0.72850800  1.0
  S  S11  1  0.72850800  0.20788100  0.72850800  1.0
  S  S12  1  0.27149200  0.27149200  0.79211900  1.0
  S  S13  1  0.79211900  0.27149200  0.27149200  1.0
  S  S14  1  0.27149200  0.79211900  0.27149200  1.0

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