K2CeI6
Alexandria ALEXAlex-ID: agm015057504 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_7_spg14
K2CeI6
2024-12-10 23:56:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015057504).
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
@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…
# 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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