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HEAS Data Platform · Materials Science Database

Cs2SnBrCl5

Alexandria ALEX

Alex-ID: agm005167702 · Space group: I4mm (#107)

Basic Information

Formula
Cs2SnBrCl5
Alex-ID
agm005167702
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
316.87
ų
Cell a
7.6286
Å
Cell b
7.6286
Å
Cell c
7.6286
Å
α angle
91.10
°
β angle
119.37
°
γ angle
119.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnBrCl5
Cs
2.00 · 22.2%
Sn
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.8032
eV/atom
Corrected total energy
-29.8864
eV
Raw total energy
-29.8864
eV

Electronic Structure

Indirect band gap
2.2880
eV
Direct band gap
2.2880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2SnBr6 Cs2SnCl6

Computed at

2023-01-21 10:24:10.355686

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: agm005167702).

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 agm005167702
data_agm005167702
_cell_length_a     7.62865
_cell_length_b     7.62865
_cell_length_c     7.62865
_cell_angle_alpha  91.10154
_cell_angle_beta   119.36608
_cell_angle_gamma  119.36608
_cell_volume       316.87078
_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 0.25145 0.75145 1.00000
  Cs2 Cs 0.50000 0.75145 0.25145 1.00000
  Sn1 Sn 0.00000 0.00190 0.00190 1.00000
  Br1 Br 1.00000 0.75470 0.75470 1.00000
  Cl1 Cl 0.45611 0.22988 0.22988 1.00000
  Cl2 Cl 0.54389 0.77377 0.77377 1.00000
  Cl3 Cl 0.00000 0.77377 0.22988 1.00000
  Cl4 Cl 0.00000 0.22988 0.77377 1.00000
  Cl5 Cl 1.00000 0.23322 0.23322 1.00000
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