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BBrCl2

Alexandria ALEX

Alex-ID: agm071243076 · Space group: P1 (#1)

Basic Information

Formula
BBrCl2
Alex-ID
agm071243076
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
615.18
ų
Cell a
4.6392
Å
Cell b
6.6084
Å
Cell c
21.3428
Å
α angle
89.20
°
β angle
86.67
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BBrCl2
B
4.00 · 25.0%
Br
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.1066
eV/atom
Corrected total energy
-61.1383
eV
Raw total energy
-61.1382
eV

Electronic Structure

Indirect band gap
4.3007
eV
Direct band gap
4.3047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12328_spg1

Decomposition

BBr3 BCl3

Computed at

2024-12-06 12:52:19

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: agm071243076).

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 agm071243076
data_agm071243076
_cell_length_a     4.63916
_cell_length_b     6.60839
_cell_length_c     21.34282
_cell_angle_alpha  89.19737
_cell_angle_beta   86.67202
_cell_angle_gamma  109.54726
_cell_volume       615.17584
_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
  B1 B 0.97825 0.92801 0.12528 1.00000
  B2 B 0.51338 0.39180 0.86991 1.00000
  B3 B 0.15627 0.58847 0.62887 1.00000
  B4 B 0.35102 0.09192 0.37605 1.00000
  Br1 Br 0.90425 0.29353 0.62510 1.00000
  Br2 Br 0.31626 0.79535 0.37335 1.00000
  Br3 Br 0.27880 0.21000 0.12229 1.00000
  Br4 Br 0.54160 0.68707 0.87295 1.00000
  Cl1 Cl 0.87264 0.79567 0.05585 1.00000
  Cl2 Cl 0.61669 0.26922 0.93361 1.00000
  Cl3 Cl 0.41078 0.71289 0.56540 1.00000
  Cl4 Cl 0.20846 0.18736 0.44243 1.00000
  Cl5 Cl 0.38402 0.24638 0.80370 1.00000
  Cl6 Cl 0.81169 0.80508 0.19742 1.00000
  Cl7 Cl 0.13006 0.73180 0.69556 1.00000
  Cl8 Cl 0.52583 0.26545 0.31223 1.00000
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