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Ba5Br5O2

Alexandria ALEX

Alex-ID: agm005646664 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Br5O2
Alex-ID
agm005646664
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.08
ų
Cell a
4.2853
Å
Cell b
8.0091
Å
Cell c
12.3766
Å
α angle
104.06
°
β angle
90.00
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Br5O2
Ba
5.00 · 41.7%
Br
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-2.3250
eV/atom
Corrected total energy
-55.7946
eV
Raw total energy
-54.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.5553
Total magnetisation
0.1254
μB

Additional Information

Prototype ID

A2B5C5_23_spg12

Decomposition

Ba2Br2O Ba4Br6O Ba

Computed at

2023-06-19 04:55:51.353020

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: agm005646664).

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 agm005646664
data_agm005646664
_cell_length_a     4.28535
_cell_length_b     8.00906
_cell_length_c     12.37664
_cell_angle_alpha  104.06179
_cell_angle_beta   90.00000
_cell_angle_gamma  105.51741
_cell_volume       396.07557
_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 0.09937 0.19874 0.35756 1.00000
  Ba2 Ba 0.63550 0.27099 0.79259 1.00000
  Ba3 Ba 0.36450 0.72901 0.20741 1.00000
  Ba4 Ba 0.90063 0.80126 0.64244 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.66923 0.33845 0.07328 1.00000
  Br3 Br 0.77381 0.54763 0.37058 1.00000
  Br4 Br 0.22619 0.45237 0.62942 1.00000
  Br5 Br 0.33077 0.66155 0.92672 1.00000
  O1 O 0.03818 0.07636 0.80068 1.00000
  O2 O 0.96182 0.92364 0.19932 1.00000
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