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K4I2F

Alexandria ALEX

Alex-ID: agm096565263 · Space group: Cm (#8)

Basic Information

Formula
K4I2F
Alex-ID
agm096565263
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
322.48
ų
Cell a
4.6852
Å
Cell b
7.3076
Å
Cell c
9.6990
Å
α angle
92.18
°
β angle
103.63
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4I2F
K
4.00 · 57.1%
I
2.00 · 28.6%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-1.5923
eV/atom
Corrected total energy
-20.0756
eV
Raw total energy
-20.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3714_spg12

Decomposition

KI K KF

Computed at

2025-04-10 19:10:37

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: agm096565263).

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 agm096565263
data_agm096565263
_cell_length_a     4.68519
_cell_length_b     7.30756
_cell_length_c     9.69905
_cell_angle_alpha  92.18091
_cell_angle_beta   103.62742
_cell_angle_gamma  89.81829
_cell_volume       322.48153
_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 0.12800 0.29916 0.88638 1.00000
  K2 K 0.38289 0.21005 0.40795 1.00000
  K3 K 0.00840 0.75356 0.67096 1.00000
  K4 K 0.71757 0.69882 0.08066 1.00000
  I1 I 0.74978 0.18942 0.13545 1.00000
  I2 I 0.37435 0.70621 0.39546 1.00000
  F1 F 0.13903 0.64278 0.92315 1.00000
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