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KCePuI6

Alexandria ALEX

Alex-ID: agm065337103 · Space group: P-31c (#163)

Basic Information

Formula
KCePuI6
Alex-ID
agm065337103
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
908.38
ų
Cell a
8.1781
Å
Cell b
8.1781
Å
Cell c
15.6831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCePuI6
K
2.00 · 11.1%
Ce
2.00 · 11.1%
Pu
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.2789
eV/atom
Corrected total energy
-84.3583
eV
Raw total energy
-84.3583
eV

Electronic Structure

Indirect band gap
0.0028
eV
Direct band gap
0.0028
eV
DOS at Fermi level
54.1140
Total magnetisation
9.2931
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

K2CeI5 CeI3 PuI2

Computed at

2025-01-04 12:14:38

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: agm065337103).

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 agm065337103
data_agm065337103
_cell_length_a     8.17809
_cell_length_b     8.17809
_cell_length_c     15.68315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       908.38033
_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 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.33333 0.66667 0.25000 1.00000
  Ce2 Ce 0.66667 0.33333 0.75000 1.00000
  Pu1 Pu 0.66667 0.33333 0.25000 1.00000
  Pu2 Pu 0.33333 0.66667 0.75000 1.00000
  I1 I 0.63559 0.63642 0.13220 1.00000
  I2 I 0.00083 0.36441 0.13220 1.00000
  I3 I 0.36441 0.00083 0.63220 1.00000
  I4 I 0.99917 0.63559 0.86780 1.00000
  I5 I 0.36358 0.36441 0.36780 1.00000
  I6 I 0.00083 0.63642 0.36780 1.00000
  I7 I 0.63642 0.00083 0.86780 1.00000
  I8 I 0.63559 0.99917 0.36780 1.00000
  I9 I 0.99917 0.36358 0.63220 1.00000
  I10 I 0.36358 0.99917 0.13220 1.00000
  I11 I 0.63642 0.63559 0.63220 1.00000
  I12 I 0.36441 0.36358 0.86780 1.00000
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