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Cs6CdBr8

Alexandria ALEX

Alex-ID: agm005995682 · Space group: R-3 (#148)

Basic Information

Formula
Cs6CdBr8
Alex-ID
agm005995682
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
670.94
ų
Cell a
9.2574
Å
Cell b
9.2574
Å
Cell c
9.2574
Å
α angle
69.38
°
β angle
69.38
°
γ angle
69.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6CdBr8
Cs
6.00 · 40.0%
Cd
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.5797
eV/atom
Corrected total energy
-43.1412
eV
Raw total energy
-43.1412
eV

Electronic Structure

Indirect band gap
3.3177
eV
Direct band gap
3.3482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs2CdBr4 CsBr

Computed at

2023-08-31 00:28:17.825971

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: agm005995682).

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 agm005995682
data_agm005995682
_cell_length_a     9.25742
_cell_length_b     9.25742
_cell_length_c     9.25742
_cell_angle_alpha  69.37654
_cell_angle_beta   69.37654
_cell_angle_gamma  69.37653
_cell_volume       670.94417
_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 0.05913 0.48562 0.69992 1.00000
  Cs2 Cs 0.30008 0.94087 0.51438 1.00000
  Cs3 Cs 0.51438 0.30008 0.94087 1.00000
  Cs4 Cs 0.48562 0.69992 0.05913 1.00000
  Cs5 Cs 0.69992 0.05913 0.48562 1.00000
  Cs6 Cs 0.94087 0.51438 0.30008 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15064 0.70306 0.90989 1.00000
  Br2 Br 0.09011 0.84936 0.29694 1.00000
  Br3 Br 0.29694 0.09011 0.84936 1.00000
  Br4 Br 0.65283 0.65283 0.65283 1.00000
  Br5 Br 0.34717 0.34717 0.34717 1.00000
  Br6 Br 0.70306 0.90989 0.15064 1.00000
  Br7 Br 0.90989 0.15064 0.70306 1.00000
  Br8 Br 0.84936 0.29694 0.09011 1.00000
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