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CdBr

Alexandria ALEX

Alex-ID: agm005457538 · Space group: Fmm2 (#42)

Basic Information

Formula
CdBr
Alex-ID
agm005457538
Elements
2
Sites
6
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
189.24
ų
Cell a
6.9980
Å
Cell b
6.9980
Å
Cell c
9.7869
Å
α angle
48.68
°
β angle
48.68
°
γ angle
32.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBr
Cd
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.4928
eV/atom
Corrected total energy
-10.7461
eV
Raw total energy
-10.7461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1666_spg8

Decomposition

CdBr2 Cd

Computed at

2023-03-19 06:15:21.003242

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: agm005457538).

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 agm005457538
data_agm005457538
_cell_length_a     6.99800
_cell_length_b     6.99800
_cell_length_c     9.78694
_cell_angle_alpha  48.68122
_cell_angle_beta   48.68122
_cell_angle_gamma  32.99042
_cell_volume       189.24338
_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 0.62066 0.62066 0.69323 1.00000
  Cd2 Cd 0.08679 0.08679 0.34335 1.00000
  Cd3 Cd 0.73637 0.73637 0.04790 1.00000
  Br1 Br 0.02278 0.02278 0.95531 1.00000
  Br2 Br 0.28523 0.28523 0.43108 1.00000
  Br3 Br 0.41483 0.41483 0.69579 1.00000
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