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Cs2Sn(BrCl)2

Alexandria ALEX

Alex-ID: agm024343718 · Space group: Immm (#71)

Basic Information

Formula
Cs2Sn(BrCl)2
Alex-ID
agm024343718
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.01
ų
Cell a
9.0032
Å
Cell b
9.0032
Å
Cell c
7.7732
Å
α angle
64.49
°
β angle
115.51
°
γ angle
150.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn(BrCl)2
Cs
2.00 · 28.6%
Sn
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.6323
eV/atom
Corrected total energy
-22.9952
eV
Raw total energy
-22.9952
eV

Electronic Structure

Indirect band gap
2.3556
eV
Direct band gap
2.4690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Cs2Sn(BrCl)2

Computed at

2025-05-01 16:14:10

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: agm024343718).

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 agm024343718
data_agm024343718
_cell_length_a     9.00321
_cell_length_b     9.00321
_cell_length_c     7.77323
_cell_angle_alpha  64.48770
_cell_angle_beta   115.51230
_cell_angle_gamma  150.23676
_cell_volume       280.00517
_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 0.16011 0.83989 0.16022 1.00000
  Cs2 Cs 0.83989 0.16011 0.83978 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50025 0.49975 0.76049 1.00000
  Br2 Br 0.49975 0.50025 0.23951 1.00000
  Cl1 Cl 0.18028 0.81972 0.67950 1.00000
  Cl2 Cl 0.81972 0.18028 0.32050 1.00000
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