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Cs4Ca3SnCl12

Alexandria ALEX

Alex-ID: agm044158689 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cs4Ca3SnCl12
Alex-ID
agm044158689
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
671.77
ų
Cell a
9.5561
Å
Cell b
9.5561
Å
Cell c
9.5561
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ca3SnCl12
Cs
4.00 · 20.0%
Ca
3.00 · 15.0%
Sn
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.4220
eV/atom
Corrected total energy
-76.9219
eV
Raw total energy
-76.9219
eV

Electronic Structure

Indirect band gap
3.8570
eV
Direct band gap
3.8570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsSnCl3 CsCaCl3

Computed at

2025-03-18 10:15:34

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: agm044158689).

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 agm044158689
data_agm044158689
_cell_length_a     9.55612
_cell_length_b     9.55612
_cell_length_c     9.55612
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       671.77425
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.75000 0.25000 1.00000
  Cl2 Cl 0.00000 0.74519 0.74519 1.00000
  Cl3 Cl 0.00000 0.25481 0.25481 1.00000
  Cl4 Cl 0.50000 0.25000 0.75000 1.00000
  Cl5 Cl 0.74519 0.00000 0.74519 1.00000
  Cl6 Cl 0.25481 0.00000 0.25481 1.00000
  Cl7 Cl 0.25000 0.50000 0.75000 1.00000
  Cl8 Cl 0.75000 0.50000 0.25000 1.00000
  Cl9 Cl 0.25000 0.75000 0.50000 1.00000
  Cl10 Cl 0.74519 0.74519 0.00000 1.00000
  Cl11 Cl 0.75000 0.25000 0.50000 1.00000
  Cl12 Cl 0.25481 0.25481 0.00000 1.00000
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