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Cd3BrCl5

Alexandria ALEX

Alex-ID: agm005962979 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3BrCl5
Alex-ID
agm005962979
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
490.77
ų
Cell a
3.9711
Å
Cell b
8.9826
Å
Cell c
14.4729
Å
α angle
108.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3BrCl5
Cd
6.00 · 33.3%
Br
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.3363
eV/atom
Corrected total energy
-45.4793
eV
Raw total energy
-45.4793
eV

Electronic Structure

Indirect band gap
2.0845
eV
Direct band gap
2.0845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

CdBr2 CdCl2

Computed at

2023-07-31 18:35:43.241026

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: agm005962979).

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 agm005962979
data_agm005962979
_cell_length_a     3.97105
_cell_length_b     8.98262
_cell_length_c     14.47295
_cell_angle_alpha  108.07878
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.76924
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.32801 0.65603 1.00000
  Cd4 Cd 0.50000 0.16401 0.32802 1.00000
  Cd5 Cd 0.50000 0.83599 0.67198 1.00000
  Cd6 Cd 0.00000 0.67199 0.34397 1.00000
  Br1 Br 0.50000 0.39707 0.79415 1.00000
  Br2 Br 0.50000 0.60293 0.20585 1.00000
  Cl1 Cl 0.00000 0.30475 1.00000 1.00000
  Cl2 Cl 0.00000 0.69525 0.00000 1.00000
  Cl3 Cl 0.00000 0.02448 0.66523 1.00000
  Cl4 Cl 0.50000 0.26613 0.53227 1.00000
  Cl5 Cl 0.50000 0.93614 0.87229 1.00000
  Cl6 Cl 0.00000 0.64075 0.66523 1.00000
  Cl7 Cl 0.00000 0.35925 0.33477 1.00000
  Cl8 Cl 0.50000 0.06386 0.12771 1.00000
  Cl9 Cl 0.50000 0.73387 0.46773 1.00000
  Cl10 Cl 0.00000 0.97552 0.33477 1.00000
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