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CdBi5Br3

Alexandria ALEX

Alex-ID: agm072589331 · Space group: P1 (#1)

Basic Information

Formula
CdBi5Br3
Alex-ID
agm072589331
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.60
ų
Cell a
6.8534
Å
Cell b
7.6386
Å
Cell c
7.8561
Å
α angle
91.60
°
β angle
79.43
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBi5Br3
Cd
1.00 · 11.1%
Bi
5.00 · 55.6%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-27.8398
eV
Raw total energy
-27.8398
eV

Electronic Structure

Indirect band gap
0.9237
eV
Direct band gap
1.0035
eV
DOS at Fermi level
-0.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1613_spg1

Decomposition

BiBr3 Bi CdBr2

Computed at

2024-09-23 16:17:22.565508

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: agm072589331).

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 agm072589331
data_agm072589331
_cell_length_a     6.85344
_cell_length_b     7.63860
_cell_length_c     7.85607
_cell_angle_alpha  91.59762
_cell_angle_beta   79.43171
_cell_angle_gamma  110.81205
_cell_volume       377.60298
_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 0.85046 0.84086 0.30976 1.00000
  Bi1 Bi 0.18399 0.45699 0.36100 1.00000
  Bi2 Bi 0.91550 0.37250 0.08032 1.00000
  Bi3 Bi 0.03432 0.78461 0.96539 1.00000
  Bi4 Bi 0.34357 0.30902 0.02113 1.00000
  Bi5 Bi 0.58860 0.71567 0.89191 1.00000
  Br1 Br 0.45212 0.86671 0.25457 1.00000
  Br2 Br 0.95897 0.10082 0.55010 1.00000
  Br3 Br 0.67248 0.55283 0.56582 1.00000
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