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K4Ce6I19

Alexandria ALEX

Alex-ID: agm005722326 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
K4Ce6I19
Alex-ID
agm005722326
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
1,504.16
ų
Cell a
12.5018
Å
Cell b
12.5018
Å
Cell c
12.5018
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ce6I19
K
4.00 · 13.8%
Ce
6.00 · 20.7%
I
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.3183
eV/atom
Corrected total energy
-107.6949
eV
Raw total energy
-107.6949
eV

Electronic Structure

Indirect band gap
0.0018
eV
Direct band gap
0.0018
eV
DOS at Fermi level
48.0144
Total magnetisation
9.0103
μB

Additional Information

Prototype ID

A4B6C19_1_spg197

Decomposition

Ce2I5 KI

Computed at

2023-07-01 04:33:25.373627

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: agm005722326).

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 agm005722326
data_agm005722326
_cell_length_a     12.50179
_cell_length_b     12.50178
_cell_length_c     12.50178
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       1504.16036
_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 1.00000 0.00000 0.72100 1.00000
  K2 K 1.00000 0.72100 0.00000 1.00000
  K3 K 0.27900 0.27900 0.27900 1.00000
  K4 K 0.72100 1.00000 1.00000 1.00000
  Ce1 Ce 0.35258 0.50000 0.85258 1.00000
  Ce2 Ce 0.64742 0.50000 0.14742 1.00000
  Ce3 Ce 0.14742 0.64742 0.50000 1.00000
  Ce4 Ce 0.85258 0.35258 0.50000 1.00000
  Ce5 Ce 0.50000 0.85258 0.35258 1.00000
  Ce6 Ce 0.50000 0.14742 0.64742 1.00000
  I1 I 0.66371 0.00000 0.66371 1.00000
  I2 I 0.33629 1.00000 0.33629 1.00000
  I3 I 0.33629 0.33629 1.00000 1.00000
  I4 I 0.66371 0.66371 0.00000 1.00000
  I5 I 0.00000 0.66371 0.66371 1.00000
  I6 I 1.00000 0.33629 0.33629 1.00000
  I7 I 0.00000 0.00000 0.00000 1.00000
  I8 I 0.36028 0.31891 0.60665 1.00000
  I9 I 0.63972 0.24637 0.95864 1.00000
  I10 I 0.71227 0.75363 0.39335 1.00000
  I11 I 0.95864 0.63972 0.24637 1.00000
  I12 I 0.28773 0.68109 0.04136 1.00000
  I13 I 0.60665 0.36028 0.31891 1.00000
  I14 I 0.04136 0.28773 0.68109 1.00000
  I15 I 0.39335 0.71227 0.75363 1.00000
  I16 I 0.68109 0.04136 0.28773 1.00000
  I17 I 0.24637 0.95864 0.63972 1.00000
  I18 I 0.31891 0.60665 0.36028 1.00000
  I19 I 0.75363 0.39335 0.71227 1.00000
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