La8P5Cl3
Alexandria ALEXAlex-ID: agm046842016 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C8_3_spg166
La3P2Cl La2PCl
2024-11-01 00:51:03.190560
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046842016).
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 agm046842016
data_agm046842016
_cell_length_a 8.53330
_cell_length_b 8.53330
_cell_length_c 8.53330
_cell_angle_alpha 59.47773
_cell_angle_beta 59.47773
_cell_angle_gamma 59.47773
_cell_volume 434.15618
_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
La1 La 0.73307 0.24988 0.24988 1.00000
La2 La 0.24988 0.73307 0.24988 1.00000
La3 La 0.25951 0.25951 0.25951 1.00000
La4 La 0.24988 0.24988 0.73307 1.00000
La5 La 0.75012 0.75012 0.26693 1.00000
La6 La 0.74049 0.74049 0.74049 1.00000
La7 La 0.75012 0.26693 0.75012 1.00000
La8 La 0.26693 0.75012 0.75012 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.50000 0.50000 0.00000 1.00000
P3 P 0.50000 0.00000 0.50000 1.00000
P4 P 0.00000 0.50000 0.50000 1.00000
P5 P 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.00000 0.50000 0.00000 1.00000
Cl2 Cl 0.50000 0.00000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.50000 1.00000
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