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CsSnIBr2

Alexandria ALEX

Alex-ID: agm019206136 · Space group: Cmcm (#63)

Basic Information

Formula
CsSnIBr2
Alex-ID
agm019206136
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
415.34
ų
Cell a
7.7858
Å
Cell b
7.7858
Å
Cell c
12.3400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnIBr2
Cs
2.00 · 20.0%
Sn
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.1028
eV/atom
Corrected total energy
-30.5380
eV
Raw total energy
-30.5380
eV

Electronic Structure

Indirect band gap
1.8264
eV
Direct band gap
1.9214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

CsSnBr3 CsSnI3

Computed at

2025-03-02 07:03:35

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: agm019206136).

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 agm019206136
data_agm019206136
_cell_length_a     7.78584
_cell_length_b     7.78584
_cell_length_c     12.34001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.27343
_cell_volume       415.33632
_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 0.26329 0.73671 0.75000 1.00000
  Cs2 Cs 0.73671 0.26329 0.25000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  I1 I 0.55093 0.44907 0.75000 1.00000
  I2 I 0.44907 0.55093 0.25000 1.00000
  Br1 Br 0.86636 0.13364 0.53747 1.00000
  Br2 Br 0.13364 0.86636 0.46253 1.00000
  Br3 Br 0.13364 0.86636 0.03747 1.00000
  Br4 Br 0.86636 0.13364 0.96253 1.00000
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