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Re(Br3Cl4)2

Alexandria ALEX

Alex-ID: agm072236760 · Space group: P1 (#1)

Basic Information

Formula
Re(Br3Cl4)2
Alex-ID
agm072236760
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
632.15
ų
Cell a
6.3260
Å
Cell b
8.5855
Å
Cell c
12.1117
Å
α angle
86.00
°
β angle
105.54
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(Br3Cl4)2
Re
1.00 · 6.7%
Br
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.5050
eV/atom
Corrected total energy
-40.0904
eV
Raw total energy
-40.0904
eV

Electronic Structure

Indirect band gap
0.1238
eV
Direct band gap
0.1280
eV
DOS at Fermi level
4.7111
Total magnetisation
-0.9755
μB

Additional Information

Prototype ID

AB6C8_1325_spg1

Decomposition

BrCl ReCl6 Br

Computed at

2024-10-06 18:57:33.555019

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: agm072236760).

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 agm072236760
data_agm072236760
_cell_length_a     6.32595
_cell_length_b     8.58548
_cell_length_c     12.11167
_cell_angle_alpha  85.99653
_cell_angle_beta   105.53967
_cell_angle_gamma  91.79621
_cell_volume       632.15420
_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
  Re1 Re 0.15269 0.89398 0.89829 1.00000
  Br1 Br 0.00700 0.45305 0.03848 1.00000
  Br2 Br 0.59244 0.37710 0.53254 1.00000
  Br3 Br 0.49249 0.74834 0.97076 1.00000
  Br4 Br 0.94832 0.62624 0.84614 1.00000
  Br5 Br 0.36262 0.64271 0.45431 1.00000
  Br6 Br 0.38087 0.11681 0.23977 1.00000
  Cl1 Cl 0.08237 0.85568 0.07210 1.00000
  Cl2 Cl 0.32605 0.12518 0.93852 1.00000
  Cl3 Cl 0.19216 0.90006 0.71543 1.00000
  Cl4 Cl 0.03005 0.73995 0.41628 1.00000
  Cl5 Cl 0.66537 0.95658 0.26509 1.00000
  Cl6 Cl 0.04351 0.30205 0.21118 1.00000
  Cl7 Cl 0.90704 0.25162 0.57329 1.00000
  Cl8 Cl 0.81702 0.01065 0.82782 1.00000
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