Navigation

HEAS Data Platform · Materials Science Database

KCeCuI5

Alexandria ALEX

Alex-ID: agm005067643 · Space group: C2/c (#15)

Basic Information

Formula
KCeCuI5
Alex-ID
agm005067643
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
717.29
ų
Cell a
8.4136
Å
Cell b
8.4136
Å
Cell c
11.5494
Å
α angle
104.21
°
β angle
104.21
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeCuI5
K
2.00 · 12.5%
Ce
2.00 · 12.5%
Cu
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-1.0443
eV/atom
Corrected total energy
-54.6022
eV
Raw total energy
-54.6022
eV

Electronic Structure

Indirect band gap
0.0026
eV
Direct band gap
0.0052
eV
DOS at Fermi level
16.5563
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K2CeI6 CeI3 Cu Cu3I4

Computed at

2022-07-12 21:40:00.445950

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: agm005067643).

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 agm005067643
data_agm005067643
_cell_length_a     8.41355
_cell_length_b     8.41355
_cell_length_c     11.54941
_cell_angle_alpha  104.20948
_cell_angle_beta   104.20948
_cell_angle_gamma  106.04773
_cell_volume       717.29235
_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 0.36530 0.63470 0.25000 1.00000
  K2 K 0.63470 0.36530 0.75000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.69010 0.30990 0.25000 1.00000
  Cu2 Cu 0.30990 0.69010 0.75000 1.00000
  I1 I 0.09687 0.90313 0.25000 1.00000
  I2 I 0.90313 0.09687 0.75000 1.00000
  I3 I 0.92314 0.33069 0.13364 1.00000
  I4 I 0.07686 0.66931 0.86636 1.00000
  I5 I 0.66931 0.07686 0.36636 1.00000
  I6 I 0.33069 0.92314 0.63364 1.00000
  I7 I 0.75730 0.60659 0.43313 1.00000
  I8 I 0.24270 0.39341 0.56687 1.00000
  I9 I 0.39341 0.24270 0.06687 1.00000
  I10 I 0.60659 0.75730 0.93313 1.00000
Get direct link