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Rb2ReF6

Alexandria ALEX

Alex-ID: agm063437580 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
Rb2ReF6
Alex-ID
agm063437580
Elements
3
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
380.38
ų
Cell a
6.7016
Å
Cell b
6.7016
Å
Cell c
9.7799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ReF6
Rb
4.00 · 22.2%
Re
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-2.7839
eV/atom
Corrected total energy
-95.9235
eV
Raw total energy
-95.9234
eV

Electronic Structure

Indirect band gap
1.8792
eV
Direct band gap
1.8792
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_2127_spg186

Decomposition

Rb2ReF6

Computed at

2025-03-18 13:13:41

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: agm063437580).

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 agm063437580
data_agm063437580
_cell_length_a     6.70159
_cell_length_b     6.70159
_cell_length_c     9.77992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.38319
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.33333 0.66667 0.25000 1.00000
  Rb4 Rb 0.66667 0.33333 0.75000 1.00000
  Re1 Re 0.66667 0.33333 0.25000 1.00000
  Re2 Re 0.33333 0.66667 0.75000 1.00000
  F1 F 0.67217 0.58292 0.13667 1.00000
  F2 F 0.91074 0.32783 0.13667 1.00000
  F3 F 0.32783 0.91074 0.63667 1.00000
  F4 F 0.08926 0.67217 0.86333 1.00000
  F5 F 0.41708 0.32783 0.36333 1.00000
  F6 F 0.91074 0.58292 0.36333 1.00000
  F7 F 0.58292 0.91074 0.86333 1.00000
  F8 F 0.67217 0.08926 0.36333 1.00000
  F9 F 0.08926 0.41708 0.63667 1.00000
  F10 F 0.41708 0.08926 0.13667 1.00000
  F11 F 0.58292 0.67217 0.63667 1.00000
  F12 F 0.32783 0.41708 0.86333 1.00000
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