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K9ClF2

Alexandria ALEX

Alex-ID: agm102017705 · Space group: P1 (#1)

Basic Information

Formula
K9ClF2
Alex-ID
agm102017705
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
622.84
ų
Cell a
4.4087
Å
Cell b
12.5107
Å
Cell c
12.6623
Å
α angle
116.82
°
β angle
92.01
°
γ angle
88.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9ClF2
K
9.00 · 75.0%
Cl
1.00 · 8.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.2725
eV/atom
Corrected total energy
-29.2852
eV
Raw total energy
-29.2852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
6.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_668_spg6

Decomposition

KCl K KF

Computed at

2025-05-19 13:16:32

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: agm102017705).

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 agm102017705
data_agm102017705
_cell_length_a     4.40870
_cell_length_b     12.51066
_cell_length_c     12.66229
_cell_angle_alpha  116.82250
_cell_angle_beta   92.00732
_cell_angle_gamma  88.53117
_cell_volume       622.83631
_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 0.39315 0.21582 0.29000 1.00000
  K2 K 0.87654 0.89685 0.31704 1.00000
  K3 K 0.07585 0.50453 0.95914 1.00000
  K4 K 0.88134 0.15068 0.95224 1.00000
  K5 K 0.36463 0.84169 0.57112 1.00000
  K6 K 0.80150 0.56360 0.30841 1.00000
  K7 K 0.40032 0.84895 0.97023 1.00000
  K8 K 0.95079 0.52355 0.64519 1.00000
  K9 K 0.50248 0.25617 0.67239 1.00000
  Cl1 Cl 0.89542 0.03111 0.13227 1.00000
  F1 F 0.00109 0.38058 0.73768 1.00000
  F2 F 0.85690 0.78646 0.44428 1.00000
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