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CsNa(BrF4)2

Alexandria ALEX

Alex-ID: agm004875480 · Space group: R32 (#155)

Basic Information

Formula
CsNa(BrF4)2
Alex-ID
agm004875480
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
239.66
ų
Cell a
5.6595
Å
Cell b
5.6595
Å
Cell c
9.2371
Å
α angle
72.16
°
β angle
72.16
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.5003
eV/atom
Formation energy
-1.4511
eV/atom
Corrected total energy
-34.2989
eV
Raw total energy
-34.2989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.9217
Total magnetisation
-4.0991
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

CsBrF4 NaBrF4

Computed at

2023-01-08 19:52:08.013878

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: agm004875480).

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 agm004875480
data_agm004875480
_cell_length_a     5.65951
_cell_length_b     5.65951
_cell_length_c     9.23712
_cell_angle_alpha  72.16085
_cell_angle_beta   72.16085
_cell_angle_gamma  60.00000
_cell_volume       239.66018
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.77314 0.77314 0.68058 1.00000
  Br2 Br 0.22686 0.22686 0.31942 1.00000
  F1 F 0.69039 0.69039 0.92883 1.00000
  F2 F 0.30961 0.30961 0.07117 1.00000
  F3 F 0.58605 0.22744 0.32603 1.00000
  F4 F 0.77256 0.41395 0.67397 1.00000
  F5 F 0.13952 0.77256 0.67397 1.00000
  F6 F 0.22744 0.86048 0.32603 1.00000
  F7 F 0.86048 0.58605 0.32603 1.00000
  F8 F 0.41395 0.13952 0.67397 1.00000
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