CaSnS3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1100344 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaSnS3

MP-ID

mp-1100344

Elements

Sites

Density

3.3213

g/cm³

Volume

1,019.85

Å³

Cell a

6.8058

Cell b

6.8058

Cell c

25.4246

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
6.95	12.7123	1.9	(0,0,0,2)
15.03	5.8940	34.9	(1,0,-1,0)
15.43	5.7417	100.0	(1,0,-1,1)
18.33	4.8388	6.0	(1,0,-1,3)
20.96	4.2374	2.0	(0,0,0,6)
25.90	3.4405	1.2	(1,0,-1,6)
26.19	3.4029	50.6	(2,-1,-1,0)
28.87	3.0921	17.0	(1,0,-1,7)
30.33	2.9470	1.2	(2,0,-2,0)
30.54	2.9274	3.6	(2,0,-2,1)
31.99	2.7973	22.3	(1,0,-1,8)
32.16	2.7835	1.7	(2,0,-2,3)
33.52	2.6736	34.4	(2,0,-2,4)
33.78	2.6533	2.3	(2,-1,-1,6)
35.20	2.5497	2.1	(2,-2,0,5)
35.20	2.5497	4.2	(2,0,-2,5)
35.23	2.5475	8.3	(1,0,-1,9)
38.77	2.3227	41.7	(2,-1,-1,8)
39.37	2.2885	21.6	(2,0,-2,7)
40.49	2.2277	7.4	(3,-1,-2,0)
40.66	2.2192	20.1	(3,-1,-2,1)
41.80	2.1609	20.6	(2,0,-2,8)
41.93	2.1545	1.6	(3,-1,-2,3)
44.42	2.0393	11.3	(2,0,-2,9)

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Energy Properties

Formation Energy/atom

-1.01065

eV/atom

Energy/atom

-4.69612

eV/atom

Energy above Hull

0.3770

eV/atom

Uncorrected Energy

-4.3943

eV/atom

Volume/atom

25.50

Å³

c/a Ratio

3.7357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (1)

aaacyxpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100344

Reference Citation

The crystal structure and related material properties of CaSnS3 were obtained from the Materials Project database (MP-ID: mp-1100344, 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   6.80576442
_cell_length_b   6.80576442
_cell_length_c   25.42455400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca8 Sn8 S24'
_cell_volume   1019.85347728
_cell_formula_units_Z   8
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  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.25000000  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.75000000  1.0
  Ca  Ca4  1  0.33333300  0.66666700  0.41373600  1.0
  Ca  Ca5  1  0.66666700  0.33333300  0.58626400  1.0
  Ca  Ca6  1  0.66666700  0.33333300  0.91373600  1.0
  Ca  Ca7  1  0.33333300  0.66666700  0.08626400  1.0
  Sn  Sn8  1  0.33333300  0.66666700  0.93359400  1.0
  Sn  Sn9  1  0.66666700  0.33333300  0.06640600  1.0
  Sn  Sn10  1  0.66666700  0.33333300  0.43359400  1.0
  Sn  Sn11  1  0.33333300  0.66666700  0.56640600  1.0
  Sn  Sn12  1  0.33333300  0.66666700  0.81139100  1.0
  Sn  Sn13  1  0.66666700  0.33333300  0.18860900  1.0
  Sn  Sn14  1  0.66666700  0.33333300  0.31139100  1.0
  Sn  Sn15  1  0.33333300  0.66666700  0.68860900  1.0
  S  S16  1  0.50000000  0.50000000  0.50000000  1.0
  S  S17  1  0.50000000  0.00000000  0.50000000  1.0
  S  S18  1  0.00000000  0.50000000  0.50000000  1.0
  S  S19  1  0.50000000  0.50000000  0.00000000  1.0
  S  S20  1  0.50000000  0.00000000  0.00000000  1.0
  S  S21  1  0.00000000  0.50000000  0.00000000  1.0
  S  S22  1  0.49775400  0.50224600  0.25000000  1.0
  S  S23  1  0.49775400  0.99550700  0.25000000  1.0
  S  S24  1  0.00449300  0.50224600  0.25000000  1.0
  S  S25  1  0.50224600  0.49775400  0.75000000  1.0
  S  S26  1  0.50224600  0.00449300  0.75000000  1.0
  S  S27  1  0.99550700  0.49775400  0.75000000  1.0
  S  S28  1  0.83836300  0.16163700  0.37727000  1.0
  S  S29  1  0.83836300  0.67672600  0.37727000  1.0
  S  S30  1  0.32327400  0.16163700  0.37727000  1.0
  S  S31  1  0.16163700  0.83836300  0.62273000  1.0
  S  S32  1  0.16163700  0.32327400  0.62273000  1.0
  S  S33  1  0.67672600  0.83836300  0.62273000  1.0
  S  S34  1  0.16163700  0.83836300  0.87727000  1.0
  S  S35  1  0.16163700  0.32327400  0.87727000  1.0
  S  S36  1  0.67672600  0.83836300  0.87727000  1.0
  S  S37  1  0.83836300  0.16163700  0.12273000  1.0
  S  S38  1  0.83836300  0.67672600  0.12273000  1.0
  S  S39  1  0.32327400  0.16163700  0.12273000  1.0

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