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Rb6PbF8

Alexandria ALEX

Alex-ID: agm005996380 · Space group: R-3 (#148)

Basic Information

Formula
Rb6PbF8
Alex-ID
agm005996380
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.75
ų
Cell a
7.4493
Å
Cell b
7.4493
Å
Cell c
7.4494
Å
α angle
67.62
°
β angle
67.62
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PbF8
Rb
6.00 · 40.0%
Pb
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-2.8189
eV/atom
Corrected total energy
-63.1612
eV
Raw total energy
-63.1612
eV

Electronic Structure

Indirect band gap
4.9066
eV
Direct band gap
4.9280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

Rb2PbF4 RbF

Computed at

2023-08-31 03:35:53.273685

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: agm005996380).

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 agm005996380
data_agm005996380
_cell_length_a     7.44935
_cell_length_b     7.44935
_cell_length_c     7.44935
_cell_angle_alpha  67.61992
_cell_angle_beta   67.61992
_cell_angle_gamma  67.61992
_cell_volume       339.75273
_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 0.06388 0.49786 0.69335 1.00000
  Rb2 Rb 0.30665 0.93612 0.50214 1.00000
  Rb3 Rb 0.50214 0.30665 0.93612 1.00000
  Rb4 Rb 0.49786 0.69335 0.06388 1.00000
  Rb5 Rb 0.69335 0.06388 0.49786 1.00000
  Rb6 Rb 0.93612 0.50214 0.30665 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16579 0.67796 0.90329 1.00000
  F2 F 0.09671 0.83421 0.32204 1.00000
  F3 F 0.32204 0.09671 0.83421 1.00000
  F4 F 0.66406 0.66406 0.66406 1.00000
  F5 F 0.33594 0.33594 0.33594 1.00000
  F6 F 0.67796 0.90329 0.16579 1.00000
  F7 F 0.90329 0.16579 0.67796 1.00000
  F8 F 0.83421 0.32204 0.09671 1.00000
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