Pa2HRu6
Alexandria ALEXAlex-ID: agm005809604 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1731_spg139
Pa2HRu6
2023-07-07 10:14:58.558083
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809604).
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
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# CIF generated by HEAS from Alexandria entry agm005809604
data_agm005809604
_cell_length_a 5.74204
_cell_length_b 5.74204
_cell_length_c 5.74208
_cell_angle_alpha 60.00009
_cell_angle_beta 60.00009
_cell_angle_gamma 60.00042
_cell_volume 133.87165
_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 0.25000 0.25000 0.24996 1.00000
Pa2 Pa 0.75000 0.75000 0.75004 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.24841 0.24841 0.75155 1.00000
Ru2 Ru 0.24843 0.75156 0.24844 1.00000
Ru3 Ru 0.75157 0.24844 0.75156 1.00000
Ru4 Ru 0.75156 0.24843 0.24844 1.00000
Ru5 Ru 0.24844 0.75157 0.75156 1.00000
Ru6 Ru 0.75159 0.75159 0.24845 1.00000
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