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K(ClF3)2

Alexandria ALEX

Alex-ID: agm005707769 · Space group: C2/c (#15)

Basic Information

Formula
K(ClF3)2
Alex-ID
agm005707769
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
349.48
ų
Cell a
8.7021
Å
Cell b
8.7021
Å
Cell c
7.8278
Å
α angle
80.06
°
β angle
120.67
°
γ angle
134.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(ClF3)2
K
2.00 · 11.1%
Cl
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.5228
eV/atom
Corrected total energy
-51.6772
eV
Raw total energy
-51.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2276_spg15

Decomposition

KClF4 Cl5F ClF3

Computed at

2023-07-07 06:20:21.435852

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: agm005707769).

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 agm005707769
data_agm005707769
_cell_length_a     8.70210
_cell_length_b     8.70210
_cell_length_c     7.82778
_cell_angle_alpha  80.05504
_cell_angle_beta   120.67335
_cell_angle_gamma  134.14391
_cell_volume       349.47752
_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 0.42275 0.17275 0.25000 1.00000
  K2 K 0.57725 0.82725 0.75000 1.00000
  Cl1 Cl 0.57357 0.26632 0.82732 1.00000
  Cl2 Cl 0.93900 0.74625 0.67268 1.00000
  Cl3 Cl 0.42643 0.73368 0.17268 1.00000
  Cl4 Cl 0.06100 0.25375 0.32732 1.00000
  F1 F 0.80091 0.24187 0.07391 1.00000
  F2 F 0.66797 0.72700 0.42609 1.00000
  F3 F 0.19909 0.75813 0.92609 1.00000
  F4 F 0.33203 0.27300 0.57391 1.00000
  F5 F 0.54680 0.12658 0.64977 1.00000
  F6 F 0.97681 0.89703 0.85023 1.00000
  F7 F 0.45320 0.87342 0.35023 1.00000
  F8 F 0.02319 0.10297 0.14977 1.00000
  F9 F 0.59869 0.40170 0.99858 1.00000
  F10 F 0.90312 0.60011 0.50142 1.00000
  F11 F 0.40131 0.59830 0.00142 1.00000
  F12 F 0.09688 0.39989 0.49858 1.00000
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