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Cd(BrO2)2

Alexandria ALEX

Alex-ID: agm005287262 · Space group: Pnnm (#58)

Basic Information

Formula
Cd(BrO2)2
Alex-ID
agm005287262
Elements
3
Sites
14
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
244.19
ų
Cell a
3.7091
Å
Cell b
7.5274
Å
Cell c
8.7459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(BrO2)2
Cd
2.00 · 14.3%
Br
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5180
eV/atom
Formation energy
-0.1078
eV/atom
Corrected total energy
-49.7140
eV
Raw total energy
-44.0957
eV

Electronic Structure

Indirect band gap
0.4022
eV
Direct band gap
0.4022
eV
DOS at Fermi level
0.0807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_817_spg58

Decomposition

Cd(BrO3)2 CdBr2

Computed at

2023-05-06 18:29:32.308195

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: agm005287262).

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 agm005287262
data_agm005287262
_cell_length_a     3.70910
_cell_length_b     7.52742
_cell_length_c     8.74592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.18574
_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 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.78350 0.40996 1.00000
  Br2 Br 0.00000 0.21650 0.59004 1.00000
  Br3 Br 0.50000 0.71650 0.90996 1.00000
  Br4 Br 0.50000 0.28350 0.09004 1.00000
  O1 O 0.50000 0.28101 0.33420 1.00000
  O2 O 0.50000 0.71899 0.66580 1.00000
  O3 O 0.00000 0.21899 0.83420 1.00000
  O4 O 0.00000 0.78101 0.16580 1.00000
  O5 O 0.50000 0.72543 0.13636 1.00000
  O6 O 0.50000 0.27457 0.86364 1.00000
  O7 O 0.00000 0.77457 0.63636 1.00000
  O8 O 0.00000 0.22543 0.36364 1.00000
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