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KClF5

Alexandria ALEX

Alex-ID: agm005754516 · Space group: C2/c (#15)

Basic Information

Formula
KClF5
Alex-ID
agm005754516
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.25
ų
Cell a
8.6366
Å
Cell b
8.6366
Å
Cell c
5.6059
Å
α angle
102.97
°
β angle
96.84
°
γ angle
140.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KClF5
K
2.00 · 14.3%
Cl
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-1.6737
eV/atom
Corrected total energy
-42.3498
eV
Raw total energy
-42.3498
eV

Electronic Structure

Indirect band gap
0.1007
eV
Direct band gap
0.1087
eV
DOS at Fermi level
2.8552
Total magnetisation
0.3013
μB

Additional Information

Prototype ID

ABC5_423_spg15

Decomposition

KClF4 KClF6

Computed at

2023-07-14 03:34:43.175807

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: agm005754516).

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 agm005754516
data_agm005754516
_cell_length_a     8.63660
_cell_length_b     8.63660
_cell_length_c     5.60594
_cell_angle_alpha  102.97014
_cell_angle_beta   96.84274
_cell_angle_gamma  140.98490
_cell_volume       225.25034
_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 0.49842 0.74842 0.25000 1.00000
  K2 K 0.50158 0.25158 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.00382 0.91089 0.25651 1.00000
  F2 F 0.14887 0.70063 0.32285 1.00000
  F3 F 0.34562 0.75269 0.75651 1.00000
  F4 F 0.99181 0.24181 0.25000 1.00000
  F5 F 0.37778 0.32602 0.17715 1.00000
  F6 F 0.62222 0.67398 0.82285 1.00000
  F7 F 0.00819 0.75819 0.75000 1.00000
  F8 F 0.65438 0.24731 0.24349 1.00000
  F9 F 0.85113 0.29937 0.67715 1.00000
  F10 F 0.99618 0.08911 0.74349 1.00000
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