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KLiIF6

Alexandria ALEX

Alex-ID: agm005097293 · Space group: P312 (#149)

Basic Information

Formula
KLiIF6
Alex-ID
agm005097293
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
156.30
ų
Cell a
5.9142
Å
Cell b
5.9087
Å
Cell c
5.1859
Å
α angle
90.01
°
β angle
90.00
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiIF6
K
1.00 · 11.1%
Li
1.00 · 11.1%
I
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-2.3311
eV/atom
Corrected total energy
-34.0690
eV
Raw total energy
-34.0690
eV

Electronic Structure

Indirect band gap
0.7028
eV
Direct band gap
0.8276
eV
DOS at Fermi level
-0.1856
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

KIF6 KIF4 LiF

Computed at

2022-12-16 18:41:31.345258

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: agm005097293).

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 agm005097293
data_agm005097293
_cell_length_a     5.91415
_cell_length_b     5.90867
_cell_length_c     5.18588
_cell_angle_alpha  90.01215
_cell_angle_beta   89.99534
_cell_angle_gamma  59.59695
_cell_volume       156.29951
_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 0.00103 0.00165 0.99999 1.00000
  Li1 Li 0.66474 0.66378 0.49998 1.00000
  I1 I 0.33303 0.33286 0.49998 1.00000
  F1 F 0.99482 0.35531 0.32468 1.00000
  F2 F 0.35402 0.99541 0.67438 1.00000
  F3 F 0.64361 0.35918 0.68256 1.00000
  F4 F 0.00088 0.64811 0.67780 1.00000
  F5 F 0.35850 0.64330 0.31719 1.00000
  F6 F 0.64913 0.00045 0.32336 1.00000
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