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Cd(BrO2)2

Alexandria ALEX

Alex-ID: agm005257574 · Space group: P1 (#1)

Basic Information

Formula
Cd(BrO2)2
Alex-ID
agm005257574
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.91
ų
Cell a
3.6138
Å
Cell b
6.8449
Å
Cell c
11.3801
Å
α angle
76.25
°
β angle
74.08
°
γ angle
81.47
°

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
0.1206
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-55.2779
eV
Raw total energy
-49.6595
eV

Electronic Structure

Indirect band gap
0.1404
eV
Direct band gap
0.1404
eV
DOS at Fermi level
1.1120
Total magnetisation
2.0194
μB

Additional Information

Prototype ID

AB2C4_1793_spg1

Decomposition

Cd(BrO3)2 CdBr2

Computed at

2023-05-06 22:31:57.429211

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: agm005257574).

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 agm005257574
data_agm005257574
_cell_length_a     3.61385
_cell_length_b     6.84491
_cell_length_c     11.38014
_cell_angle_alpha  76.25193
_cell_angle_beta   74.08284
_cell_angle_gamma  81.46981
_cell_volume       261.91138
_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 0.27595 0.60986 0.48130 1.00000
  Cd2 Cd 0.75008 0.86858 0.92499 1.00000
  Br1 Br 0.01871 0.58955 0.19325 1.00000
  Br2 Br 0.85550 0.38527 0.74773 1.00000
  Br3 Br 0.72770 0.19484 0.34711 1.00000
  Br4 Br 0.42867 0.93792 0.65902 1.00000
  O1 O 0.39996 0.27797 0.48190 1.00000
  O2 O 0.65403 0.74759 0.56555 1.00000
  O3 O 0.14940 0.79978 0.06195 1.00000
  O4 O 0.37004 0.33176 0.01926 1.00000
  O5 O 0.50276 0.16632 0.07244 1.00000
  O6 O 0.39994 0.77231 0.81106 1.00000
  O7 O 0.88885 0.68513 0.33203 1.00000
  O8 O 0.07840 0.13312 0.80242 1.00000
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