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Br3Cl4

Alexandria ALEX

Alex-ID: agm005485698 · Space group: I4/mmm (#139)

Basic Information

Formula
Br3Cl4
Alex-ID
agm005485698
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.69
ų
Cell a
12.8358
Å
Cell b
12.8358
Å
Cell c
12.8358
Å
α angle
163.39
°
β angle
163.39
°
γ angle
23.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br3Cl4
Br
3.00 · 42.9%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7565
eV/atom
Formation energy
0.4022
eV/atom
Corrected total energy
-7.2186
eV
Raw total energy
-7.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8595
Total magnetisation
0.0152
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

BrCl3 BrCl

Computed at

2023-03-17 23:25:12.946895

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: agm005485698).

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 agm005485698
data_agm005485698
_cell_length_a     12.83578
_cell_length_b     12.83578
_cell_length_c     12.83578
_cell_angle_alpha  163.39403
_cell_angle_beta   163.39403
_cell_angle_gamma  23.56808
_cell_volume       172.68577
_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
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.71720 0.71720 0.00000 1.00000
  Br3 Br 0.28280 0.28280 0.00000 1.00000
  Cl1 Cl 0.84660 0.84660 0.00000 1.00000
  Cl2 Cl 0.15340 0.15340 0.00000 1.00000
  Cl3 Cl 0.55979 0.55979 0.00000 1.00000
  Cl4 Cl 0.44021 0.44021 0.00000 1.00000
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