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K4Cl3F

Alexandria ALEX

Alex-ID: agm006010905 · Space group: P2/c (#13)

Basic Information

Formula
K4Cl3F
Alex-ID
agm006010905
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
468.23
ų
Cell a
7.4763
Å
Cell b
7.6038
Å
Cell c
8.7359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cl3F
K
8.00 · 50.0%
F
2.00 · 12.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-2.3934
eV/atom
Corrected total energy
-57.4756
eV
Raw total energy
-57.4756
eV

Electronic Structure

Indirect band gap
4.9688
eV
Direct band gap
4.9688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0099
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

KCl KF

Computed at

2023-09-24 15:04:54.099992

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: agm006010905).

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 agm006010905
data_agm006010905
_cell_length_a     7.47630
_cell_length_b     7.60380
_cell_length_c     8.73585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46744
_cell_volume       468.22747
_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 0.98554 0.24164 0.63940 1.00000
  K2 K 0.50604 0.22006 0.89028 1.00000
  K3 K 0.48554 0.24164 0.36060 1.00000
  K4 K 0.00604 0.22006 0.10972 1.00000
  K5 K 0.99396 0.77994 0.89028 1.00000
  K6 K 0.51446 0.75836 0.63940 1.00000
  K7 K 0.49396 0.77994 0.10972 1.00000
  K8 K 0.01446 0.75836 0.36060 1.00000
  F1 F 0.75000 0.00000 0.88751 1.00000
  F2 F 0.25000 0.00000 0.11249 1.00000
  Cl1 Cl 0.75000 0.00000 0.37240 1.00000
  Cl2 Cl 0.25000 0.00000 0.62760 1.00000
  Cl3 Cl 0.75000 0.50000 0.62897 1.00000
  Cl4 Cl 0.75000 0.50000 0.12216 1.00000
  Cl5 Cl 0.25000 0.50000 0.37103 1.00000
  Cl6 Cl 0.25000 0.50000 0.87784 1.00000
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