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Rb3ReBr6

Alexandria ALEX

Alex-ID: agm004482002 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb3ReBr6
Alex-ID
agm004482002
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
383.59
ų
Cell a
8.1556
Å
Cell b
8.1556
Å
Cell c
8.1558
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ReBr6
Re
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-1.0148
eV/atom
Corrected total energy
-35.5361
eV
Raw total energy
-35.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3983
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C6_817_spg139

Decomposition

Rb2ReBr6 Re RbBr

Computed at

2017-08-19 13:37:34

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: agm004482002).

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 agm004482002
data_agm004482002
_cell_length_a     8.15558
_cell_length_b     8.15558
_cell_length_c     8.15580
_cell_angle_alpha  60.00090
_cell_angle_beta   60.00090
_cell_angle_gamma  90.00000
_cell_volume       383.59465
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22111 0.22111 0.55778 1.00000
  Br2 Br 0.77889 0.77889 0.44222 1.00000
  Br3 Br 0.22110 0.22110 0.00000 1.00000
  Br4 Br 0.77890 0.77890 0.00000 1.00000
  Br5 Br 0.77890 0.22110 0.00000 1.00000
  Br6 Br 0.22110 0.77890 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
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