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CdBrCl

Alexandria ALEX

Alex-ID: agm005604945 · Space group: P2_1/m (#11)

Basic Information

Formula
CdBrCl
Alex-ID
agm005604945
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
182.42
ų
Cell a
3.9538
Å
Cell b
6.6737
Å
Cell c
6.9154
Å
α angle
91.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBrCl
Cd
2.00 · 33.3%
Br
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.1687
eV/atom
Corrected total energy
-14.7125
eV
Raw total energy
-14.7125
eV

Electronic Structure

Indirect band gap
3.0148
eV
Direct band gap
3.0741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_231_spg11

Decomposition

CdBr2 CdCl2

Computed at

2023-06-17 04:21:24.724094

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: agm005604945).

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 agm005604945
data_agm005604945
_cell_length_a     3.95381
_cell_length_b     6.67369
_cell_length_c     6.91539
_cell_angle_alpha  91.38488
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.41929
_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 0.25000 0.99813 0.75298 1.00000
  Cd2 Cd 0.75000 0.00187 0.24702 1.00000
  Br1 Br 0.75000 0.24021 0.58823 1.00000
  Br2 Br 0.25000 0.75979 0.41177 1.00000
  Cl1 Cl 0.25000 0.21302 0.08831 1.00000
  Cl2 Cl 0.75000 0.78698 0.91169 1.00000
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