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KLiCd2F8

Alexandria ALEX

Alex-ID: agm004909552 · Space group: P-1 (#2)

Basic Information

Formula
KLiCd2F8
Alex-ID
agm004909552
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.36
ų
Cell a
4.1111
Å
Cell b
5.7970
Å
Cell c
7.4267
Å
α angle
83.26
°
β angle
83.74
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiCd2F8
K
1.00 · 8.3%
Li
1.00 · 8.3%
Cd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-2.2915
eV/atom
Corrected total energy
-43.7259
eV
Raw total energy
-43.7259
eV

Electronic Structure

Indirect band gap
0.5572
eV
Direct band gap
0.6290
eV
DOS at Fermi level
-0.3302
Total magnetisation
2.1470
μB

Additional Information

Prototype ID

ABC2D8_453_spg2

Decomposition

KF3 LiF CdF2

Computed at

2023-01-08 22:15:58.132407

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: agm004909552).

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 agm004909552
data_agm004909552
_cell_length_a     4.11114
_cell_length_b     5.79704
_cell_length_c     7.42668
_cell_angle_alpha  83.26384
_cell_angle_beta   83.73714
_cell_angle_gamma  85.62513
_cell_volume       174.36365
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.42772 0.44261 0.75294 1.00000
  Cd2 Cd 0.57228 0.55739 0.24706 1.00000
  F1 F 0.06576 0.73895 0.21073 1.00000
  F2 F 0.60526 0.74103 0.94891 1.00000
  F3 F 0.94000 0.24388 0.17732 1.00000
  F4 F 0.93424 0.26105 0.78927 1.00000
  F5 F 0.39474 0.25897 0.05109 1.00000
  F6 F 0.06000 0.75612 0.82268 1.00000
  F7 F 0.53069 0.71846 0.51895 1.00000
  F8 F 0.46931 0.28154 0.48105 1.00000
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