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K2CeI6

Alexandria ALEX

Alex-ID: agm015057504 · Space group: Pnnm (#58)

Basic Information

Formula
K2CeI6
Alex-ID
agm015057504
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
991.71
ų
Cell a
7.9930
Å
Cell b
8.6181
Å
Cell c
14.3968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeI6
K
4.00 · 22.2%
Ce
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.3000
eV/atom
Corrected total energy
-58.2787
eV
Raw total energy
-58.2787
eV

Electronic Structure

Indirect band gap
0.8244
eV
Direct band gap
0.8250
eV
DOS at Fermi level
-0.7335
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

K2CeI6

Computed at

2024-12-10 23:56:03

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: agm015057504).

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 agm015057504
data_agm015057504
_cell_length_a     7.99304
_cell_length_b     8.61807
_cell_length_c     14.39677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       991.71486
_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 0.00000 0.00000 0.82236 1.00000
  K2 K 0.50000 0.50000 0.67764 1.00000
  K3 K 0.50000 0.50000 0.32236 1.00000
  K4 K 0.00000 0.00000 0.17764 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  I1 I 0.27918 0.14565 0.35134 1.00000
  I2 I 0.27918 0.14565 0.64866 1.00000
  I3 I 0.22055 0.21276 0.00000 1.00000
  I4 I 0.72055 0.28724 0.50000 1.00000
  I5 I 0.77918 0.35435 0.85134 1.00000
  I6 I 0.77918 0.35435 0.14866 1.00000
  I7 I 0.72082 0.85435 0.64866 1.00000
  I8 I 0.72082 0.85435 0.35134 1.00000
  I9 I 0.77945 0.78724 0.00000 1.00000
  I10 I 0.27945 0.71276 0.50000 1.00000
  I11 I 0.22082 0.64565 0.14866 1.00000
  I12 I 0.22082 0.64565 0.85134 1.00000
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