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BrCl5O3

Alexandria ALEX

Alex-ID: agm072238752 · Space group: P1 (#1)

Basic Information

Formula
BrCl5O3
Alex-ID
agm072238752
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.68
ų
Cell a
6.8933
Å
Cell b
7.3441
Å
Cell c
7.4966
Å
α angle
119.68
°
β angle
107.07
°
γ angle
93.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BrCl5O3
Br
1.00 · 11.1%
Cl
5.00 · 55.6%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.4024
eV/atom
Corrected total energy
-26.4387
eV
Raw total energy
-24.3318
eV

Electronic Structure

Indirect band gap
0.4096
eV
Direct band gap
0.4303
eV
DOS at Fermi level
0.7890
Total magnetisation
1.9658
μB

Additional Information

Prototype ID

AB3C5_1306_spg1

Decomposition

Br2O Cl2O

Computed at

2024-09-24 21:43:52.448826

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: agm072238752).

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 agm072238752
data_agm072238752
_cell_length_a     6.89335
_cell_length_b     7.34411
_cell_length_c     7.49664
_cell_angle_alpha  119.68476
_cell_angle_beta   107.06576
_cell_angle_gamma  93.28076
_cell_volume       305.67743
_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
  Br1 Br 0.74858 0.98436 0.06737 1.00000
  Cl1 Cl 0.11873 0.55798 0.55132 1.00000
  Cl2 Cl 0.34571 0.41363 0.60816 1.00000
  Cl3 Cl 0.54605 0.57954 0.28020 1.00000
  Cl4 Cl 0.94900 0.20717 0.86167 1.00000
  Cl5 Cl 0.90541 0.72007 0.03726 1.00000
  O1 O 0.08314 0.44949 0.01438 1.00000
  O2 O 0.55620 0.36140 0.11281 1.00000
  O3 O 0.74717 0.72636 0.46683 1.00000
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