NaCe3Cl8
Alexandria ALEXAlex-ID: agm006004263 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_22_spg166
Na4Ce2Cl9 Ce2Cl5 Ce
2023-09-08 12:10:05.884824
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006004263).
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 agm006004263
data_agm006004263
_cell_length_a 8.06754
_cell_length_b 8.06754
_cell_length_c 8.36357
_cell_angle_alpha 61.16412
_cell_angle_beta 61.16411
_cell_angle_gamma 59.99998
_cell_volume 391.54377
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Ce1 Ce 0.00000 0.50000 0.00000 1.00000
Ce2 Ce 0.50000 0.00000 0.00000 1.00000
Ce3 Ce 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.74806 0.74806 0.75583 1.00000
Cl2 Cl 0.25194 0.25194 0.24417 1.00000
Cl3 Cl 0.74643 0.74643 0.23981 1.00000
Cl4 Cl 0.74643 0.26732 0.23981 1.00000
Cl5 Cl 0.26732 0.74643 0.23981 1.00000
Cl6 Cl 0.73268 0.25357 0.76019 1.00000
Cl7 Cl 0.25357 0.73268 0.76019 1.00000
Cl8 Cl 0.25357 0.25357 0.76019 1.00000
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