PaBRu2
Alexandria ALEXAlex-ID: agm005806463 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8915_spg15
PaBRu3 PaB2 PaRu
2023-07-11 19:53:36.365658
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806463).
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 agm005806463
data_agm005806463
_cell_length_a 5.57124
_cell_length_b 4.82516
_cell_length_c 5.33264
_cell_angle_alpha 94.45042
_cell_angle_beta 121.49145
_cell_angle_gamma 90.00003
_cell_volume 121.73229
_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 0.86301 0.12125 0.95359 1.00000
Pa2 Pa 0.36301 0.62125 0.95360 1.00000
B1 B 0.35122 0.87125 0.45360 1.00000
B2 B 0.37480 0.37125 0.45360 1.00000
Ru1 Ru 0.16583 0.15529 0.64376 1.00000
Ru2 Ru 0.97567 0.58721 0.26344 1.00000
Ru3 Ru 0.75035 0.65529 0.64377 1.00000
Ru4 Ru 0.56018 0.08721 0.26343 1.00000
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