Ce3BiPCl
Alexandria ALEXAlex-ID: agm005040539 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_406_spg11
Ce5Bi3P Ce5Bi3Cl Ce3P2Cl Ce2PCl2
2022-07-09 17:27:31.631183
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005040539).
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 agm005040539
data_agm005040539
_cell_length_a 4.44659
_cell_length_b 8.05286
_cell_length_c 9.94817
_cell_angle_alpha 107.54746
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 339.64559
_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
Ce1 Ce 0.25000 0.70315 0.45473 1.00000
Ce2 Ce 0.75000 0.90616 0.12440 1.00000
Ce3 Ce 0.75000 0.44738 0.14658 1.00000
Ce4 Ce 0.75000 0.29685 0.54527 1.00000
Ce5 Ce 0.25000 0.55262 0.85342 1.00000
Ce6 Ce 0.25000 0.09384 0.87560 1.00000
Bi1 Bi 0.75000 0.76389 0.73084 1.00000
Bi2 Bi 0.25000 0.23611 0.26916 1.00000
P1 P 0.25000 0.67736 0.14614 1.00000
P2 P 0.75000 0.32264 0.85386 1.00000
Cl1 Cl 0.25000 0.09874 0.59650 1.00000
Cl2 Cl 0.75000 0.90126 0.40350 1.00000
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