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Ba4BrO8

Alexandria ALEX

Alex-ID: agm097653757 · Space group: P1 (#1)

Basic Information

Formula
Ba4BrO8
Alex-ID
agm097653757
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.33
ų
Cell a
4.2725
Å
Cell b
8.7803
Å
Cell c
8.5046
Å
α angle
68.21
°
β angle
100.63
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4BrO8
Ba
4.00 · 30.8%
Br
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-2.0640
eV/atom
Corrected total energy
-75.8610
eV
Raw total energy
-70.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
4.6897
Total magnetisation
1.0602
μB

Additional Information

Prototype ID

AB4C8_821_spg8

Decomposition

Ba2Br2O BaO3 BaO

Computed at

2025-06-17 21:54:48

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: agm097653757).

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 agm097653757
data_agm097653757
_cell_length_a     4.27246
_cell_length_b     8.78028
_cell_length_c     8.50460
_cell_angle_alpha  68.20696
_cell_angle_beta   100.62671
_cell_angle_gamma  104.48294
_cell_volume       285.32990
_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 0.70958 0.09713 0.81264 1.00000
  Ba2 Ba 0.95139 0.53814 0.97482 1.00000
  Ba3 Ba 0.29765 0.48136 0.53866 1.00000
  Ba4 Ba 0.01481 0.03186 0.39764 1.00000
  Br1 Br 0.26642 0.86636 0.14830 1.00000
  O1 O 0.34217 0.29992 0.13203 1.00000
  O2 O 0.69926 0.45228 0.29339 1.00000
  O3 O 0.65701 0.78394 0.69623 1.00000
  O4 O 0.16993 0.15564 0.62346 1.00000
  O5 O 0.45690 0.82350 0.53722 1.00000
  O6 O 0.60155 0.29609 0.26773 1.00000
  O7 O 0.83832 0.41942 0.73895 1.00000
  O8 O 0.49501 0.75436 0.83893 1.00000
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