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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
3
Sites
40
Density
3.3213
g/cm³
Volume
1,019.85
ų
Cell a
6.8058
Å
Cell b
6.8058
Å
Cell c
25.4246
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
3.7357

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0152
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
S-rich Multi-Component
Matrix Element
S · 0.600

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

Loading 3D structure…

Style: Ball & Stick
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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