PuCu5Cl12
Alexandria ALEXAlex-ID: agm064591900 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C12_66_spg12
PuCu5Cl12
2024-12-21 01:44:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064591900).
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 agm064591900
data_agm064591900
_cell_length_a 6.58245
_cell_length_b 6.58245
_cell_length_c 12.80665
_cell_angle_alpha 82.82120
_cell_angle_beta 97.17880
_cell_angle_gamma 82.12960
_cell_volume 539.63037
_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
Pu1 Pu 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.16655 0.16655 0.00000 1.00000
Cu3 Cu 0.83345 0.83345 0.00000 1.00000
Cu4 Cu 0.67591 0.67591 0.50000 1.00000
Cu5 Cu 0.32409 0.32409 0.50000 1.00000
Cl1 Cl 0.12369 0.87631 0.10640 1.00000
Cl2 Cl 0.87631 0.12369 0.89360 1.00000
Cl3 Cl 0.31226 0.68774 0.49995 1.00000
Cl4 Cl 0.68774 0.31226 0.50005 1.00000
Cl5 Cl 0.23219 0.15039 0.64443 1.00000
Cl6 Cl 0.15039 0.23219 0.35557 1.00000
Cl7 Cl 0.84961 0.76781 0.64443 1.00000
Cl8 Cl 0.76781 0.84961 0.35557 1.00000
Cl9 Cl 0.20882 0.45800 0.89436 1.00000
Cl10 Cl 0.54200 0.79118 0.89436 1.00000
Cl11 Cl 0.45800 0.20882 0.10564 1.00000
Cl12 Cl 0.79118 0.54200 0.10564 1.00000
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