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Cr(BrO3)2

Alexandria ALEX

Alex-ID: agm097626428 · Space group: P1 (#1)

Basic Information

Formula
Cr(BrO3)2
Alex-ID
agm097626428
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.80
ų
Cell a
3.6753
Å
Cell b
4.2983
Å
Cell c
8.7581
Å
α angle
79.30
°
β angle
91.99
°
γ angle
92.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(BrO3)2
Cr
1.00 · 11.1%
Br
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
-0.6704
eV/atom
Corrected total energy
-48.7521
eV
Raw total energy
-42.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3545
eV
DOS at Fermi level
1.6402
Total magnetisation
1.9978
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

Br2O BrO4 CrO2

Computed at

2025-04-07 04:14:17

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: agm097626428).

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 agm097626428
data_agm097626428
_cell_length_a     3.67531
_cell_length_b     4.29829
_cell_length_c     8.75807
_cell_angle_alpha  79.30421
_cell_angle_beta   91.99066
_cell_angle_gamma  92.16576
_cell_volume       135.80086
_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
  Cr1 Cr 0.61515 0.42004 0.24893 1.00000
  Br1 Br 0.81317 0.29201 0.89201 1.00000
  Br2 Br 0.72569 0.79749 0.50903 1.00000
  O1 O 0.55018 0.46158 0.01963 1.00000
  O2 O 0.62465 0.40805 0.47722 1.00000
  O3 O 0.11042 0.46534 0.23927 1.00000
  O4 O 0.95323 0.60379 0.75537 1.00000
  O5 O 0.61210 0.95405 0.30027 1.00000
  O6 O 0.49541 0.09765 0.80828 1.00000
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