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K2Cl7F

Alexandria ALEX

Alex-ID: agm002149261 · Space group: Fm-3m (#225)

Basic Information

Formula
K2Cl7F
Alex-ID
agm002149261
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
247.62
ų
Cell a
7.0486
Å
Cell b
7.0486
Å
Cell c
7.0486
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cl7F
K
2.00 · 20.0%
F
1.00 · 10.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3185
eV/atom
Formation energy
-1.0924
eV/atom
Corrected total energy
-23.3259
eV
Raw total energy
-23.3259
eV

Electronic Structure

Indirect band gap
1.0041
eV
Direct band gap
1.0474
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

KClF KCl3 KCl7

Computed at

2018-06-05 18:49:32

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: agm002149261).

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 agm002149261
data_agm002149261
_cell_length_a     7.04859
_cell_length_b     7.04859
_cell_length_c     7.04859
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       247.62304
_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 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.24128 0.75872 0.75872 1.00000
  Cl3 Cl 0.75872 0.24128 0.75872 1.00000
  Cl4 Cl 0.24128 0.75872 0.24128 1.00000
  Cl5 Cl 0.24128 0.24128 0.75872 1.00000
  Cl6 Cl 0.75872 0.75872 0.24128 1.00000
  Cl7 Cl 0.75872 0.24128 0.24128 1.00000
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