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CsIn(SnBr4)2

Alexandria ALEX

Alex-ID: agm013373550 · Space group: P-1 (#2)

Basic Information

Formula
CsIn(SnBr4)2
Alex-ID
agm013373550
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
475.69
ų
Cell a
7.6975
Å
Cell b
7.5219
Å
Cell c
8.4702
Å
α angle
103.67
°
β angle
87.54
°
γ angle
92.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn(SnBr4)2
Cs
1.00 · 8.3%
In
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.9741
eV/atom
Corrected total energy
-36.7038
eV
Raw total energy
-36.7038
eV

Electronic Structure

Indirect band gap
2.2121
eV
Direct band gap
2.3195
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

CsInBr4 SnBr2

Computed at

2024-12-16 02:29:39

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: agm013373550).

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 agm013373550
data_agm013373550
_cell_length_a     7.69754
_cell_length_b     7.52189
_cell_length_c     8.47019
_cell_angle_alpha  103.67231
_cell_angle_beta   87.54185
_cell_angle_gamma  92.85916
_cell_volume       475.69050
_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 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.55729 0.99633 0.24282 1.00000
  Sn2 Sn 0.44271 0.00367 0.75718 1.00000
  Br1 Br 0.09068 0.10486 0.71642 1.00000
  Br2 Br 0.76307 0.26526 0.09439 1.00000
  Br3 Br 0.74350 0.77064 0.85222 1.00000
  Br4 Br 0.90932 0.89514 0.28358 1.00000
  Br5 Br 0.23693 0.73474 0.90561 1.00000
  Br6 Br 0.25650 0.22936 0.14778 1.00000
  Br7 Br 0.43643 0.74467 0.46787 1.00000
  Br8 Br 0.56357 0.25533 0.53213 1.00000
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