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CsK(BrF4)2

Alexandria ALEX

Alex-ID: agm004875485 · Space group: C2/m (#12)

Basic Information

Formula
CsK(BrF4)2
Alex-ID
agm004875485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.84
ų
Cell a
5.3155
Å
Cell b
6.9200
Å
Cell c
9.3352
Å
α angle
50.97
°
β angle
73.46
°
γ angle
67.41
°

Composition

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

Energy & Stability

Energy above hull
0.3217
eV/atom
Formation energy
-1.6696
eV/atom
Corrected total energy
-36.7041
eV
Raw total energy
-36.7041
eV

Electronic Structure

Indirect band gap
0.2599
eV
Direct band gap
0.2902
eV
DOS at Fermi level
2.7524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_559_spg12

Decomposition

CsBrF4 KBrF4

Computed at

2022-12-20 08:27:13.694473

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: agm004875485).

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 agm004875485
data_agm004875485
_cell_length_a     5.31549
_cell_length_b     6.91995
_cell_length_c     9.33525
_cell_angle_alpha  50.96747
_cell_angle_beta   73.45910
_cell_angle_gamma  67.41400
_cell_volume       245.83503
_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 0.50000 0.50000 0.50000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.28015 0.35019 0.08951 1.00000
  Br2 Br 0.71985 0.64981 0.91049 1.00000
  F1 F 0.85203 0.54736 0.74858 1.00000
  F2 F 0.59623 0.71782 0.08972 1.00000
  F3 F 0.14797 0.45264 0.25142 1.00000
  F4 F 0.40377 0.28218 0.91028 1.00000
  F5 F 0.61046 0.03580 0.24603 1.00000
  F6 F 0.38954 0.96420 0.75397 1.00000
  F7 F 0.10771 0.03580 0.24603 1.00000
  F8 F 0.89229 0.96420 0.75397 1.00000
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