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Cd3Br5Cl

Alexandria ALEX

Alex-ID: agm005963616 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3Br5Cl
Alex-ID
agm005963616
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
549.71
ų
Cell a
4.0828
Å
Cell b
9.5570
Å
Cell c
14.8763
Å
α angle
108.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Br5Cl
Cd
6.00 · 33.3%
Br
10.00 · 55.6%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.9035
eV/atom
Corrected total energy
-41.0410
eV
Raw total energy
-41.0410
eV

Electronic Structure

Indirect band gap
1.5540
eV
Direct band gap
1.5540
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 19:00:09.406330

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: agm005963616).

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 agm005963616
data_agm005963616
_cell_length_a     4.08282
_cell_length_b     9.55703
_cell_length_c     14.87631
_cell_angle_alpha  108.73649
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.70681
_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 0.33854 0.67707 1.00000
  Cd4 Cd 0.50000 0.16852 0.33704 1.00000
  Cd5 Cd 0.50000 0.83148 0.66296 1.00000
  Cd6 Cd 0.00000 0.66146 0.32293 1.00000
  Br1 Br 0.00000 0.30723 0.00000 1.00000
  Br2 Br 0.00000 0.69277 1.00000 1.00000
  Br3 Br 0.00000 0.02834 0.66583 1.00000
  Br4 Br 0.50000 0.27143 0.54285 1.00000
  Br5 Br 0.50000 0.93456 0.86913 1.00000
  Br6 Br 0.00000 0.63749 0.66583 1.00000
  Br7 Br 0.00000 0.36251 0.33417 1.00000
  Br8 Br 0.50000 0.06544 0.13087 1.00000
  Br9 Br 0.50000 0.72857 0.45715 1.00000
  Br10 Br 0.00000 0.97166 0.33417 1.00000
  Cl1 Cl 0.50000 0.39844 0.79689 1.00000
  Cl2 Cl 0.50000 0.60156 0.20311 1.00000
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