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Cd5Br

Alexandria ALEX

Alex-ID: agm005473636 · Space group: Cm (#8)

Basic Information

Formula
Cd5Br
Alex-ID
agm005473636
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.19
ų
Cell a
6.5478
Å
Cell b
6.5478
Å
Cell c
8.5333
Å
α angle
57.82
°
β angle
57.82
°
γ angle
30.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Br
Cd
5.00 · 83.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.0582
eV/atom
Corrected total energy
-6.6397
eV
Raw total energy
-6.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_286_spg8

Decomposition

CdBr2 Cd

Computed at

2023-03-19 06:44:57.258334

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: agm005473636).

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 agm005473636
data_agm005473636
_cell_length_a     6.54783
_cell_length_b     6.54783
_cell_length_c     8.53329
_cell_angle_alpha  57.81718
_cell_angle_beta   57.81718
_cell_angle_gamma  30.35605
_cell_volume       154.18821
_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 0.63532 0.63532 0.64653 1.00000
  Cd2 Cd 0.36675 0.36675 0.36116 1.00000
  Cd3 Cd 0.36363 0.36363 0.70933 1.00000
  Cd4 Cd 0.08550 0.08550 0.38345 1.00000
  Cd5 Cd 0.73168 0.73168 0.04425 1.00000
  Br1 Br 0.98378 0.98378 0.02195 1.00000
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