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BaBBrF4

Alexandria ALEX

Alex-ID: agm005047985 · Space group: C2/m (#12)

Basic Information

Formula
BaBBrF4
Alex-ID
agm005047985
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.36
ų
Cell a
6.6089
Å
Cell b
6.6089
Å
Cell c
7.2961
Å
α angle
79.31
°
β angle
79.31
°
γ angle
69.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBBrF4
Ba
2.00 · 14.3%
B
2.00 · 14.3%
Br
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-3.2180
eV/atom
Corrected total energy
-76.9623
eV
Raw total energy
-76.9623
eV

Electronic Structure

Indirect band gap
4.1291
eV
Direct band gap
4.1502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

BaB2F8 BaBr2

Computed at

2022-07-15 08:17:00.689075

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: agm005047985).

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 agm005047985
data_agm005047985
_cell_length_a     6.60890
_cell_length_b     6.60890
_cell_length_c     7.29612
_cell_angle_alpha  79.31337
_cell_angle_beta   79.31337
_cell_angle_gamma  69.81901
_cell_volume       291.36435
_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 0.22680 0.22680 0.82313 1.00000
  Ba2 Ba 0.77320 0.77320 0.17687 1.00000
  B1 B 0.61813 0.61813 0.75281 1.00000
  B2 B 0.38187 0.38187 0.24719 1.00000
  Br1 Br 0.05323 0.05323 0.23765 1.00000
  Br2 Br 0.94677 0.94677 0.76235 1.00000
  F1 F 0.31842 0.31842 0.43886 1.00000
  F2 F 0.68158 0.68158 0.56114 1.00000
  F3 F 0.19390 0.49780 0.15465 1.00000
  F4 F 0.51338 0.51338 0.23130 1.00000
  F5 F 0.50220 0.80610 0.84535 1.00000
  F6 F 0.49780 0.19390 0.15465 1.00000
  F7 F 0.48662 0.48662 0.76870 1.00000
  F8 F 0.80610 0.50220 0.84535 1.00000
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