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RbBiF4

Alexandria ALEX

Alex-ID: agm078615097 · Space group: I4_1md (#109)

Basic Information

Formula
RbBiF4
Alex-ID
agm078615097
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
271.00
ų
Cell a
7.0610
Å
Cell b
7.0610
Å
Cell c
7.0610
Å
α angle
109.70
°
β angle
109.70
°
γ angle
109.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBiF4
Rb
2.00 · 16.7%
Bi
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-2.8863
eV/atom
Corrected total energy
-55.6969
eV
Raw total energy
-55.6969
eV

Electronic Structure

Indirect band gap
4.5401
eV
Direct band gap
4.6364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_262_spg2

Decomposition

RbBiF4

Computed at

2025-01-09 08:58:29

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: agm078615097).

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 agm078615097
data_agm078615097
_cell_length_a     7.06105
_cell_length_b     7.06105
_cell_length_c     7.06105
_cell_angle_alpha  109.69768
_cell_angle_beta   109.69768
_cell_angle_gamma  109.01925
_cell_volume       270.99724
_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 0.53548 0.53548 0.00000 1.00000
  Rb2 Rb 0.28548 0.78548 0.50000 1.00000
  Bi1 Bi 0.03191 0.03191 0.00000 1.00000
  Bi2 Bi 0.78191 0.28191 0.50000 1.00000
  F1 F 0.47147 0.25285 0.21862 1.00000
  F2 F 0.00285 0.28423 0.28138 1.00000
  F3 F 0.03423 0.25285 0.78138 1.00000
  F4 F 0.00285 0.72147 0.71862 1.00000
  F5 F 0.01273 0.83735 0.17538 1.00000
  F6 F 0.58735 0.91197 0.32462 1.00000
  F7 F 0.66197 0.83735 0.82462 1.00000
  F8 F 0.58735 0.26273 0.67538 1.00000
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