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CsSnBr4

Alexandria ALEX

Alex-ID: agm003733804 · Space group: Cmcm (#63)

Basic Information

Formula
CsSnBr4
Alex-ID
agm003733804
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
485.56
ų
Cell a
5.6900
Å
Cell b
8.0132
Å
Cell c
11.0227
Å
α angle
90.00
°
β angle
104.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnBr4
Cs
2.00 · 16.7%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-1.0698
eV/atom
Corrected total energy
-35.9386
eV
Raw total energy
-35.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1135_spg63

Decomposition

Cs2SnBr6 SnBr2

Computed at

2022-04-18 07:17:45.555535

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: agm003733804).

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 agm003733804
data_agm003733804
_cell_length_a     5.69005
_cell_length_b     8.01321
_cell_length_c     11.02273
_cell_angle_alpha  90.00000
_cell_angle_beta   104.95766
_cell_angle_gamma  90.00000
_cell_volume       485.55867
_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 0.38957 0.75000 0.77914 1.00000
  Cs2 Cs 0.61043 0.25000 0.22086 1.00000
  Sn1 Sn 0.09835 0.75000 0.19670 1.00000
  Sn2 Sn 0.90165 0.25000 0.80330 1.00000
  Br1 Br 0.18237 0.50913 0.36475 1.00000
  Br2 Br 0.81763 0.49087 0.63525 1.00000
  Br3 Br 0.18237 0.99087 0.36475 1.00000
  Br4 Br 0.81763 0.00913 0.63525 1.00000
  Br5 Br 0.58236 0.75000 0.16472 1.00000
  Br6 Br 0.41764 0.25000 0.83528 1.00000
  Br7 Br 0.00000 0.50000 0.00000 1.00000
  Br8 Br 0.00000 0.00000 0.00000 1.00000
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