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Br3Cl5

Alexandria ALEX

Alex-ID: agm101045704 · Space group: P1 (#1)

Basic Information

Formula
Br3Cl5
Alex-ID
agm101045704
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
640.33
ų
Cell a
6.4275
Å
Cell b
8.5035
Å
Cell c
15.5087
Å
α angle
90.93
°
β angle
90.52
°
γ angle
49.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Br3Cl5
Br
6.00 · 37.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.3443
eV/atom
Corrected total energy
-28.0852
eV
Raw total energy
-28.0852
eV

Electronic Structure

Indirect band gap
1.5578
eV
Direct band gap
1.5681
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1823_spg1

Decomposition

BrCl3 BrCl

Computed at

2025-04-06 17:37:20

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: agm101045704).

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 agm101045704
data_agm101045704
_cell_length_a     6.42755
_cell_length_b     8.50351
_cell_length_c     15.50873
_cell_angle_alpha  90.93354
_cell_angle_beta   90.52088
_cell_angle_gamma  49.06986
_cell_volume       640.32513
_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 0.60765 0.75766 0.47724 1.00000
  Br2 Br 0.40770 0.34043 0.96507 1.00000
  Br3 Br 0.55235 0.29221 0.53113 1.00000
  Br4 Br 0.45950 0.81656 0.02052 1.00000
  Br5 Br 0.89893 0.09736 0.98358 1.00000
  Br6 Br 0.11639 0.00559 0.49754 1.00000
  Cl1 Cl 0.70132 0.71163 0.90086 1.00000
  Cl2 Cl 0.34529 0.38509 0.40493 1.00000
  Cl3 Cl 0.19441 0.44912 0.12681 1.00000
  Cl4 Cl 0.83636 0.65922 0.63472 1.00000
  Cl5 Cl 0.12651 0.03444 0.73881 1.00000
  Cl6 Cl 0.05194 0.56416 0.75367 1.00000
  Cl7 Cl 0.71704 0.23359 0.72546 1.00000
  Cl8 Cl 0.99273 0.93458 0.24579 1.00000
  Cl9 Cl 0.99204 0.17171 0.24604 1.00000
  Cl10 Cl 0.99984 0.54664 0.24783 1.00000
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