Pr7RuCl12
Alexandria ALEXAlex-ID: agm005774833 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_36_spg148
Pr2Cl3 Pr3RuCl3 PrCl3
2023-07-15 17:32:19.569851
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774833).
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 agm005774833
data_agm005774833
_cell_length_a 10.62991
_cell_length_b 9.35411
_cell_length_c 9.35411
_cell_angle_alpha 106.54508
_cell_angle_beta 112.25916
_cell_angle_gamma 112.25916
_cell_volume 689.92078
_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
Pr1 Pr 0.11075 0.79609 0.09809 1.00000
Pr2 Pr 0.98734 0.09809 0.30201 1.00000
Pr3 Pr 0.68533 0.69799 0.79609 1.00000
Pr4 Pr 0.50000 0.00000 0.00000 1.00000
Pr5 Pr 0.31467 0.30201 0.20391 1.00000
Pr6 Pr 0.01266 0.90191 0.69799 1.00000
Pr7 Pr 0.88925 0.20391 0.90191 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.20772 0.52602 0.12574 1.00000
Cl2 Cl 0.91802 0.12574 0.59972 1.00000
Cl3 Cl 0.62887 0.80468 0.08556 1.00000
Cl4 Cl 0.45670 0.08556 0.28089 1.00000
Cl5 Cl 0.31830 0.40028 0.52602 1.00000
Cl6 Cl 0.17581 0.71911 0.80468 1.00000
Cl7 Cl 0.82419 0.28089 0.19532 1.00000
Cl8 Cl 0.68170 0.59972 0.47398 1.00000
Cl9 Cl 0.54330 0.91444 0.71911 1.00000
Cl10 Cl 0.37113 0.19532 0.91444 1.00000
Cl11 Cl 0.08198 0.87426 0.40028 1.00000
Cl12 Cl 0.79228 0.47398 0.87426 1.00000
