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CaSnS3

Alexandria ALEX

Alex-ID: agm005259665 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaSnS3
Alex-ID
agm005259665
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.08
ų
Cell a
10.3386
Å
Cell b
10.3386
Å
Cell c
10.3386
Å
α angle
38.57
°
β angle
38.57
°
γ angle
38.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnS3
Ca
3.00 · 20.0%
Sn
3.00 · 20.0%
S
9.00 · 60.0%

Energy & Stability

Energy above hull
0.3704
eV/atom
Formation energy
-1.1201
eV/atom
Corrected total energy
-71.9633
eV
Raw total energy
-65.9922
eV

Electronic Structure

Indirect band gap
0.0508
eV
Direct band gap
0.0570
eV
DOS at Fermi level
6.1713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_41_spg166

Decomposition

Ca2SnS4 SnS2

Computed at

2023-05-07 00:12:28.240788

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259665).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005259665
data_agm005259665
_cell_length_a     10.33863
_cell_length_b     10.33863
_cell_length_c     10.33863
_cell_angle_alpha  38.57453
_cell_angle_beta   38.57453
_cell_angle_gamma  38.57453
_cell_volume       386.07564
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.74242 0.74242 0.74242 1.00000
  Ca3 Ca 0.25758 0.25758 0.25758 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.60831 0.60831 0.60831 1.00000
  Sn3 Sn 0.39169 0.39169 0.39169 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.21698 0.72893 0.72893 1.00000
  S5 S 0.72893 0.21698 0.72893 1.00000
  S6 S 0.72893 0.72893 0.21698 1.00000
  S7 S 0.78302 0.27107 0.27107 1.00000
  S8 S 0.27107 0.78302 0.27107 1.00000
  S9 S 0.27107 0.27107 0.78302 1.00000
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