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Cd2Br3

Alexandria ALEX

Alex-ID: agm005407701 · Space group: P-3m1 (#164)

Basic Information

Formula
Cd2Br3
Alex-ID
agm005407701
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
142.87
ų
Cell a
5.3282
Å
Cell b
5.3282
Å
Cell c
5.8110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Br3
Cd
2.00 · 40.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3510
eV/atom
Formation energy
-0.4201
eV/atom
Corrected total energy
-8.9661
eV
Raw total energy
-8.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

CdBr2 Cd

Computed at

2023-03-17 10:58:08.394824

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: agm005407701).

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 agm005407701
data_agm005407701
_cell_length_a     5.32824
_cell_length_b     5.32824
_cell_length_c     5.81098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.87194
_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 0.66667 0.33333 0.19803 1.00000
  Cd2 Cd 0.33333 0.66667 0.80197 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.66667 0.33333 0.68447 1.00000
  Br3 Br 0.33333 0.66667 0.31553 1.00000
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