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KCeInF6

Alexandria ALEX

Alex-ID: agm005102382 · Space group: P4_2nm (#102)

Basic Information

Formula
KCeInF6
Alex-ID
agm005102382
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
396.02
ų
Cell a
5.7116
Å
Cell b
5.7116
Å
Cell c
12.1393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeInF6
K
2.00 · 11.1%
Ce
2.00 · 11.1%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-3.4166
eV/atom
Corrected total energy
-98.1571
eV
Raw total energy
-98.1571
eV

Electronic Structure

Indirect band gap
0.7338
eV
Direct band gap
0.7338
eV
DOS at Fermi level
-0.9889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

K5In3F14 KCe2F8 In InF2

Computed at

2022-08-07 03:42:37.000793

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: agm005102382).

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 agm005102382
data_agm005102382
_cell_length_a     5.71163
_cell_length_b     5.71163
_cell_length_c     12.13926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.01636
_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 0.50000 0.50000 0.16450 1.00000
  K2 K 0.00000 0.00000 0.66450 1.00000
  Ce1 Ce 0.50000 0.50000 0.83293 1.00000
  Ce2 Ce 0.00000 0.00000 0.33293 1.00000
  In1 In 0.50000 0.50000 0.49102 1.00000
  In2 In 0.00000 0.00000 0.99102 1.00000
  F1 F 0.17956 0.82044 0.46900 1.00000
  F2 F 0.82044 0.17956 0.46900 1.00000
  F3 F 0.32044 0.32044 0.96900 1.00000
  F4 F 0.67956 0.67956 0.96900 1.00000
  F5 F 0.18139 0.81861 0.20111 1.00000
  F6 F 0.81861 0.18139 0.20111 1.00000
  F7 F 0.31861 0.31861 0.70111 1.00000
  F8 F 0.68139 0.68139 0.70111 1.00000
  F9 F 0.77353 0.22647 0.83566 1.00000
  F10 F 0.22647 0.77353 0.83566 1.00000
  F11 F 0.72647 0.72647 0.33566 1.00000
  F12 F 0.27353 0.27353 0.33566 1.00000
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