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RbNa(BrF4)2

Alexandria ALEX

Alex-ID: agm004875473 · Space group: C2/m (#12)

Basic Information

Formula
RbNa(BrF4)2
Alex-ID
agm004875473
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.74
ų
Cell a
5.6255
Å
Cell b
4.6486
Å
Cell c
10.3243
Å
α angle
75.94
°
β angle
74.19
°
γ angle
52.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa(BrF4)2
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Br
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-1.7097
eV/atom
Corrected total energy
-37.5137
eV
Raw total energy
-37.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
1.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_446_spg2

Decomposition

RbBrF4 NaBrF4

Computed at

2022-12-22 20:03:53.108750

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: agm004875473).

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 agm004875473
data_agm004875473
_cell_length_a     5.62547
_cell_length_b     4.64860
_cell_length_c     10.32426
_cell_angle_alpha  75.93507
_cell_angle_beta   74.19051
_cell_angle_gamma  52.76599
_cell_volume       205.74356
_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 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23580 0.30647 0.22192 1.00000
  Br2 Br 0.76420 0.69353 0.77808 1.00000
  F1 F 0.82699 0.76187 0.58415 1.00000
  F2 F 0.70415 0.62226 0.96943 1.00000
  F3 F 0.17301 0.23813 0.41585 1.00000
  F4 F 0.29585 0.37774 0.03057 1.00000
  F5 F 0.73728 0.81774 0.22015 1.00000
  F6 F 0.26272 0.18226 0.77985 1.00000
  F7 F 0.22483 0.81774 0.22015 1.00000
  F8 F 0.77517 0.18226 0.77985 1.00000
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