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Rb2Bi3F11

Alexandria ALEX

Alex-ID: agm005246537 · Space group: C2 (#5)

Basic Information

Formula
Rb2Bi3F11
Alex-ID
agm005246537
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
292.40
ų
Cell a
4.3078
Å
Cell b
4.3132
Å
Cell c
18.0869
Å
α angle
94.42
°
β angle
100.83
°
γ angle
115.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Bi3F11
Rb
2.00 · 12.5%
Bi
3.00 · 18.8%
F
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-2.8022
eV/atom
Corrected total energy
-74.0400
eV
Raw total energy
-74.0400
eV

Electronic Structure

Indirect band gap
4.1730
eV
Direct band gap
4.1819
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1226
μB

Additional Information

Prototype ID

A2B3C11_29_spg5

Decomposition

RbBiF4 RbBi3F10

Computed at

2023-05-07 04:35:58.360004

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: agm005246537).

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 agm005246537
data_agm005246537
_cell_length_a     4.30780
_cell_length_b     4.31316
_cell_length_c     18.08693
_cell_angle_alpha  94.41734
_cell_angle_beta   100.83057
_cell_angle_gamma  115.77906
_cell_volume       292.39656
_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 0.67528 0.94649 0.21854 1.00000
  Rb2 Rb 0.53920 0.43400 0.39202 1.00000
  Bi1 Bi 0.03834 0.06970 0.01477 1.00000
  Bi2 Bi 0.06808 0.20304 0.59579 1.00000
  Bi3 Bi 0.52680 0.11082 0.80544 1.00000
  F1 F 0.55224 0.87801 0.05462 1.00000
  F2 F 0.23965 0.22703 0.13856 1.00000
  F3 F 0.51375 0.02899 0.61070 1.00000
  F4 F 0.10772 0.69074 0.30535 1.00000
  F5 F 0.97854 0.15745 0.47192 1.00000
  F6 F 0.10459 0.09308 0.85697 1.00000
  F7 F 0.79768 0.63840 0.55648 1.00000
  F8 F 0.05770 0.92463 0.70593 1.00000
  F9 F 0.40486 0.58707 0.75423 1.00000
  F10 F 0.53713 0.84163 0.90533 1.00000
  F11 F 0.83524 0.48650 0.99975 1.00000
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