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Rb3Re(Br3Cl)2

Alexandria ALEX

Alex-ID: agm004662452 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Re(Br3Cl)2
Alex-ID
agm004662452
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
508.76
ų
Cell a
6.1293
Å
Cell b
9.7214
Å
Cell c
9.8619
Å
α angle
119.53
°
β angle
94.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Re(Br3Cl)2
Rb
3.00 · 25.0%
Re
1.00 · 8.3%
Br
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-1.1074
eV/atom
Corrected total energy
-41.1841
eV
Raw total energy
-41.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.7655
Total magnetisation
1.7669
μB

Additional Information

Prototype ID

AB2C3D6_187_spg12

Decomposition

Rb2ReCl6 RbBr3 Rb2ReBr6 RbBr

Computed at

2022-06-26 23:40:21.227970

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: agm004662452).

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 agm004662452
data_agm004662452
_cell_length_a     6.12930
_cell_length_b     9.72142
_cell_length_c     9.86189
_cell_angle_alpha  119.52993
_cell_angle_beta   94.95919
_cell_angle_gamma  90.00000
_cell_volume       508.76241
_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
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.73915 0.24826 0.13409 1.00000
  Br2 Br 0.26085 0.75174 0.86591 1.00000
  Br3 Br 0.73471 0.88907 0.77814 1.00000
  Br4 Br 0.26529 0.11093 0.22186 1.00000
  Br5 Br 0.26085 0.11417 0.86591 1.00000
  Br6 Br 0.73915 0.88583 0.13409 1.00000
  Cl1 Cl 0.22462 0.67281 0.34562 1.00000
  Cl2 Cl 0.77538 0.32719 0.65438 1.00000
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