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Ba2Br

Alexandria ALEX

Alex-ID: agm005456908 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Br
Alex-ID
agm005456908
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.62
ų
Cell a
8.0189
Å
Cell b
8.0189
Å
Cell c
9.1710
Å
α angle
87.11
°
β angle
87.11
°
γ angle
31.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Br
Ba
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.9534
eV/atom
Corrected total energy
-16.7574
eV
Raw total energy
-16.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.2314
Total magnetisation
0.5233
μB

Additional Information

Prototype ID

AB2_2540_spg8

Decomposition

BaBr2 Ba

Computed at

2023-03-19 06:09:53.482378

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: agm005456908).

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 agm005456908
data_agm005456908
_cell_length_a     8.01894
_cell_length_b     8.01894
_cell_length_c     9.17099
_cell_angle_alpha  87.10575
_cell_angle_beta   87.10575
_cell_angle_gamma  31.71906
_cell_volume       309.62335
_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 0.92022 0.92022 0.99643 1.00000
  Ba2 Ba 0.35770 0.35770 0.44825 1.00000
  Ba3 Ba 0.63888 0.63888 0.72135 1.00000
  Ba4 Ba 0.63965 0.63965 0.22137 1.00000
  Br1 Br 0.98705 0.98705 0.63095 1.00000
  Br2 Br 0.28984 0.28984 0.81498 1.00000
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