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BaBr2

Alexandria ALEX

Alex-ID: agm005456936 · Space group: C2/m (#12)

Basic Information

Formula
BaBr2
Alex-ID
agm005456936
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.78
ų
Cell a
8.5534
Å
Cell b
8.5534
Å
Cell c
6.9883
Å
α angle
66.56
°
β angle
66.56
°
γ angle
29.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBr2
Ba
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-2.0640
eV/atom
Corrected total energy
-22.9209
eV
Raw total energy
-22.9209
eV

Electronic Structure

Indirect band gap
2.6679
eV
Direct band gap
2.6710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

BaBr2

Computed at

2023-03-19 05:57:51.986681

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: agm005456936).

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 agm005456936
data_agm005456936
_cell_length_a     8.55343
_cell_length_b     8.55343
_cell_length_c     6.98832
_cell_angle_alpha  66.56479
_cell_angle_beta   66.56479
_cell_angle_gamma  29.97348
_cell_volume       232.77810
_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 0.63209 0.63209 0.90002 1.00000
  Ba2 Ba 0.36791 0.36791 0.09998 1.00000
  Br1 Br 0.98379 0.98379 0.25878 1.00000
  Br2 Br 0.28680 0.28680 0.72504 1.00000
  Br3 Br 0.01621 0.01621 0.74122 1.00000
  Br4 Br 0.71320 0.71320 0.27496 1.00000
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