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Ba4Br

Alexandria ALEX

Alex-ID: agm005407596 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Br
Alex-ID
agm005407596
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.12
ų
Cell a
12.2023
Å
Cell b
12.2023
Å
Cell c
12.2023
Å
α angle
156.56
°
β angle
156.56
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Br
Ba
4.00 · 80.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4626
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-10.3763
eV
Raw total energy
-10.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4150
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

BaBr2 Ba

Computed at

2023-03-17 11:04:07.799825

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: agm005407596).

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 agm005407596
data_agm005407596
_cell_length_a     12.20230
_cell_length_b     12.20230
_cell_length_c     12.20230
_cell_angle_alpha  156.56459
_cell_angle_beta   156.56459
_cell_angle_gamma  33.38229
_cell_volume       287.12226
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Ba3 Ba 0.59051 0.59051 0.00000 1.00000
  Ba4 Ba 0.40949 0.40949 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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