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BaBr4

Alexandria ALEX

Alex-ID: agm010159934 · Space group: C2/c (#15)

Basic Information

Formula
BaBr4
Alex-ID
agm010159934
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.38
ų
Cell a
6.3641
Å
Cell b
6.3641
Å
Cell c
10.0082
Å
α angle
75.55
°
β angle
75.55
°
γ angle
97.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBr4
Ba
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-1.2746
eV/atom
Corrected total energy
-29.9742
eV
Raw total energy
-29.9742
eV

Electronic Structure

Indirect band gap
1.9992
eV
Direct band gap
2.0351
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1804_spg15

Decomposition

BaBr2 Br

Computed at

2024-03-10 03:28:26.960185

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: agm010159934).

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 agm010159934
data_agm010159934
_cell_length_a     6.36415
_cell_length_b     6.36415
_cell_length_c     10.00822
_cell_angle_alpha  75.54621
_cell_angle_beta   75.54621
_cell_angle_gamma  97.89914
_cell_volume       371.38025
_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 0.63561 0.36439 0.25000 1.00000
  Ba2 Ba 0.36439 0.63561 0.75000 1.00000
  Br1 Br 0.21466 0.51193 0.11715 1.00000
  Br2 Br 0.48807 0.78534 0.38285 1.00000
  Br3 Br 0.78534 0.48807 0.88285 1.00000
  Br4 Br 0.51193 0.21466 0.61715 1.00000
  Br5 Br 0.06269 0.15394 0.38655 1.00000
  Br6 Br 0.84606 0.93731 0.11345 1.00000
  Br7 Br 0.93731 0.84606 0.61345 1.00000
  Br8 Br 0.15394 0.06269 0.88655 1.00000
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