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Cs2CdInBr5

Alexandria ALEX

Alex-ID: agm005178048 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs2CdInBr5
Alex-ID
agm005178048
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.06
ų
Cell a
5.4791
Å
Cell b
7.9222
Å
Cell c
9.8319
Å
α angle
113.76
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdInBr5
Cs
2.00 · 22.2%
Cd
1.00 · 11.1%
In
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.1699
eV/atom
Corrected total energy
-24.2992
eV
Raw total energy
-24.2992
eV

Electronic Structure

Indirect band gap
2.7634
eV
Direct band gap
2.7973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Cs2CdBr4 InBr

Computed at

2023-01-21 05:03:23.481595

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: agm005178048).

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 agm005178048
data_agm005178048
_cell_length_a     5.47915
_cell_length_b     7.92217
_cell_length_c     9.83188
_cell_angle_alpha  113.75844
_cell_angle_beta   106.17916
_cell_angle_gamma  90.00000
_cell_volume       372.05993
_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 0.20536 0.20536 0.41073 1.00000
  Cs2 Cs 0.79464 0.79464 0.58927 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.61555 0.86079 0.23110 1.00000
  Br2 Br 0.38445 0.13921 0.76890 1.00000
  Br3 Br 0.38445 0.62968 0.76890 1.00000
  Br4 Br 0.61555 0.37032 0.23110 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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