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Ba(BrO)2

Alexandria ALEX

Alex-ID: agm005506935 · Space group: C2/c (#15)

Basic Information

Formula
Ba(BrO)2
Alex-ID
agm005506935
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.53
ų
Cell a
5.6610
Å
Cell b
5.6610
Å
Cell c
11.3574
Å
α angle
65.12
°
β angle
65.12
°
γ angle
65.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BrO)2
Ba
2.00 · 20.0%
Br
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-1.3994
eV/atom
Corrected total energy
-44.3639
eV
Raw total energy
-41.5547
eV

Electronic Structure

Indirect band gap
0.0232
eV
Direct band gap
0.0920
eV
DOS at Fermi level
5.6552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2187_spg15

Decomposition

Ba(BrO3)2 BaBr2

Computed at

2023-03-20 12:54:03.345102

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: agm005506935).

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 agm005506935
data_agm005506935
_cell_length_a     5.66105
_cell_length_b     5.66105
_cell_length_c     11.35742
_cell_angle_alpha  65.12317
_cell_angle_beta   65.12317
_cell_angle_gamma  65.34992
_cell_volume       286.53441
_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
  Ba1 Ba 0.27016 0.72984 0.75000 1.00000
  Ba2 Ba 0.72984 0.27016 0.25000 1.00000
  Br1 Br 0.84939 0.31723 0.83592 1.00000
  Br2 Br 0.68277 0.15061 0.66408 1.00000
  Br3 Br 0.15061 0.68277 0.16408 1.00000
  Br4 Br 0.31723 0.84939 0.33592 1.00000
  O1 O 0.88987 0.54739 0.97839 1.00000
  O2 O 0.45261 0.11013 0.52161 1.00000
  O3 O 0.11013 0.45261 0.02161 1.00000
  O4 O 0.54739 0.88987 0.47839 1.00000
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