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RbBiClF3

Alexandria ALEX

Alex-ID: agm020021136 · Space group: C2/m (#12)

Basic Information

Formula
RbBiClF3
Alex-ID
agm020021136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.90
ų
Cell a
7.8541
Å
Cell b
7.8541
Å
Cell c
10.4418
Å
α angle
65.11
°
β angle
114.89
°
γ angle
146.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBiClF3
Rb
2.00 · 16.7%
Bi
2.00 · 16.7%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-2.6097
eV/atom
Corrected total energy
-52.0444
eV
Raw total energy
-52.0444
eV

Electronic Structure

Indirect band gap
3.6848
eV
Direct band gap
3.6851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_169_spg2

Decomposition

Rb3BiCl6 RbBi3F10 RbCl

Computed at

2025-02-02 01:43:38

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: agm020021136).

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 agm020021136
data_agm020021136
_cell_length_a     7.85414
_cell_length_b     7.85414
_cell_length_c     10.44178
_cell_angle_alpha  65.10964
_cell_angle_beta   114.89036
_cell_angle_gamma  146.43130
_cell_volume       319.89997
_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 0.83626 0.16374 0.39907 1.00000
  Rb2 Rb 0.16374 0.83626 0.60093 1.00000
  Bi1 Bi 0.48917 0.51083 0.78739 1.00000
  Bi2 Bi 0.51083 0.48917 0.21261 1.00000
  Cl1 Cl 0.35879 0.64121 0.92111 1.00000
  Cl2 Cl 0.64121 0.35879 0.07889 1.00000
  F1 F 0.41813 0.58187 0.32330 1.00000
  F2 F 0.64645 0.35355 0.41207 1.00000
  F3 F 0.35355 0.64645 0.58793 1.00000
  F4 F 0.58187 0.41813 0.67670 1.00000
  F5 F 0.01666 0.98334 0.25189 1.00000
  F6 F 0.98334 0.01666 0.74811 1.00000
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