Zr3P5Ru6
Alexandria ALEXAlex-ID: agm005703922 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C6_15_spg59
ZrPRu Zr5P12Ru19 P2Ru
2023-06-30 13:08:09.650637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703922).
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 agm005703922
data_agm005703922
_cell_length_a 3.88257
_cell_length_b 9.12323
_cell_length_c 12.07210
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 427.61317
_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
Zr1 Zr 0.00000 0.24505 0.65308 1.00000
Zr2 Zr 0.50000 0.75495 0.15308 1.00000
Zr3 Zr 0.50000 0.75495 0.84692 1.00000
Zr4 Zr 0.00000 0.26419 0.00000 1.00000
Zr5 Zr 0.50000 0.73581 0.50000 1.00000
Zr6 Zr 0.00000 0.24505 0.34692 1.00000
P1 P 0.00000 0.52585 0.88164 1.00000
P2 P 0.00000 0.84758 0.67353 1.00000
P3 P 0.00000 0.87761 0.00000 1.00000
P4 P 0.50000 0.47415 0.61836 1.00000
P5 P 0.50000 0.12239 0.50000 1.00000
P6 P 0.00000 0.52585 0.11836 1.00000
P7 P 0.50000 0.47415 0.38164 1.00000
P8 P 0.00000 0.84758 0.32647 1.00000
P9 P 0.50000 0.15242 0.82647 1.00000
P10 P 0.50000 0.15242 0.17353 1.00000
Ru1 Ru 0.00000 0.01194 0.83258 1.00000
Ru2 Ru 0.50000 0.98806 0.66742 1.00000
Ru3 Ru 0.50000 0.40389 0.80006 1.00000
Ru4 Ru 0.50000 0.52347 0.00000 1.00000
Ru5 Ru 0.00000 0.47653 0.50000 1.00000
Ru6 Ru 0.00000 0.59611 0.69994 1.00000
Ru7 Ru 0.00000 0.59611 0.30006 1.00000
Ru8 Ru 0.50000 0.02157 0.00000 1.00000
Ru9 Ru 0.00000 0.01194 0.16742 1.00000
Ru10 Ru 0.50000 0.40389 0.19994 1.00000
Ru11 Ru 0.00000 0.97843 0.50000 1.00000
Ru12 Ru 0.50000 0.98806 0.33258 1.00000
