PaRuO6
Alexandria ALEXAlex-ID: agm005745409 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_791_spg15
RuO4 Pa2O5 RuO2
2023-07-25 02:45:53.412934
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745409).
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 agm005745409
data_agm005745409
_cell_length_a 4.99121
_cell_length_b 4.99121
_cell_length_c 10.22030
_cell_angle_alpha 84.18135
_cell_angle_beta 84.18135
_cell_angle_gamma 63.21577
_cell_volume 225.67680
_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
Pa1 Pa 0.12207 0.87793 0.25000 1.00000
Pa2 Pa 0.87793 0.12207 0.75000 1.00000
Ru1 Ru 0.00000 0.50000 0.50000 1.00000
Ru2 Ru 0.50000 0.00000 0.00000 1.00000
O1 O 0.33272 0.52285 0.39744 1.00000
O2 O 0.66728 0.47715 0.60256 1.00000
O3 O 0.47715 0.66728 0.10256 1.00000
O4 O 0.52285 0.33272 0.89744 1.00000
O5 O 0.03886 0.18587 0.40168 1.00000
O6 O 0.96114 0.81413 0.59832 1.00000
O7 O 0.81413 0.96114 0.09832 1.00000
O8 O 0.18587 0.03886 0.90168 1.00000
O9 O 0.20687 0.22604 0.13580 1.00000
O10 O 0.79313 0.77396 0.86420 1.00000
O11 O 0.77396 0.79313 0.36420 1.00000
O12 O 0.22604 0.20687 0.63580 1.00000
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