Pr6IrRu2Cl3
Alexandria ALEXAlex-ID: agm004599343 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
PrRu2 Pr3IrCl3 Pr7Ru3
2022-07-01 16:16:16.436254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599343).
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 agm004599343
data_agm004599343
_cell_length_a 7.11162
_cell_length_b 7.11162
_cell_length_c 8.01792
_cell_angle_alpha 98.48758
_cell_angle_beta 98.48758
_cell_angle_gamma 120.03131
_cell_volume 335.40968
_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 0.93163 0.59426 0.79419 1.00000
Pr2 Pr 0.73111 0.73111 0.20611 1.00000
Pr3 Pr 0.06837 0.40574 0.20581 1.00000
Pr4 Pr 0.59426 0.93163 0.79419 1.00000
Pr5 Pr 0.26889 0.26889 0.79389 1.00000
Pr6 Pr 0.40574 0.06837 0.20581 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.33370 0.66630 0.00000 1.00000
Ru2 Ru 0.66630 0.33370 0.00000 1.00000
Cl1 Cl 0.17030 0.82970 0.50000 1.00000
Cl2 Cl 0.82970 0.17030 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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