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Rb2BrF6

Alexandria ALEX

Alex-ID: agm003503560 · Space group: C2/m (#12)

Basic Information

Formula
Rb2BrF6
Alex-ID
agm003503560
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.95
ų
Cell a
4.8707
Å
Cell b
6.4949
Å
Cell c
6.4949
Å
α angle
53.87
°
β angle
89.84
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BrF6
Rb
2.00 · 22.2%
Br
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.0740
eV/atom
Corrected total energy
-30.7970
eV
Raw total energy
-30.7970
eV

Electronic Structure

Indirect band gap
0.5200
eV
Direct band gap
0.7624
eV
DOS at Fermi level
-0.0852
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C6_381_spg164

Decomposition

RbBrF6 RbBrF4 RbF

Computed at

2022-04-21 14:47:30.872791

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: agm003503560).

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 agm003503560
data_agm003503560
_cell_length_a     4.87065
_cell_length_b     6.49493
_cell_length_c     6.49492
_cell_angle_alpha  53.87261
_cell_angle_beta   89.83710
_cell_angle_gamma  89.83693
_cell_volume       165.95376
_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 0.71951 0.67865 0.67865 1.00000
  Rb2 Rb 0.28049 0.32135 0.32135 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22205 0.29955 0.83278 1.00000
  F2 F 0.21982 0.81201 0.81201 1.00000
  F3 F 0.22205 0.83278 0.29955 1.00000
  F4 F 0.77795 0.70045 0.16722 1.00000
  F5 F 0.78018 0.18799 0.18799 1.00000
  F6 F 0.77795 0.16722 0.70045 1.00000
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