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KBrF6

Alexandria ALEX

Alex-ID: agm002148507 · Space group: R-3 (#148)

Basic Information

Formula
KBrF6
Alex-ID
agm002148507
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
127.16
ų
Cell a
5.0864
Å
Cell b
5.0864
Å
Cell c
5.0864
Å
α angle
98.17
°
β angle
98.17
°
γ angle
98.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBrF6
K
1.00 · 12.5%
Br
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.8618
eV/atom
Corrected total energy
-26.1931
eV
Raw total energy
-26.1931
eV

Electronic Structure

Indirect band gap
3.8715
eV
Direct band gap
3.8799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

KBrF6

Computed at

2018-05-29 03:51:41

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: agm002148507).

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 agm002148507
data_agm002148507
_cell_length_a     5.08639
_cell_length_b     5.08642
_cell_length_c     5.08638
_cell_angle_alpha  98.16661
_cell_angle_beta   98.16931
_cell_angle_gamma  98.16246
_cell_volume       127.15788
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77355 0.69737 0.07320 1.00000
  F2 F 0.07322 0.77355 0.69737 1.00000
  F3 F 0.69738 0.07323 0.77355 1.00000
  F4 F 0.22645 0.30263 0.92680 1.00000
  F5 F 0.92678 0.22645 0.30263 1.00000
  F6 F 0.30262 0.92677 0.22645 1.00000
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