Y2PaBi3
Alexandria ALEXAlex-ID: agm005756256 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Pa4Bi5 Pa7Bi YBi
2023-08-25 08:20:26.325696
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756256).
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 agm005756256
data_agm005756256
_cell_length_a 7.77207
_cell_length_b 7.77207
_cell_length_c 14.15260
_cell_angle_alpha 100.58260
_cell_angle_beta 100.58260
_cell_angle_gamma 109.33871
_cell_volume 764.89454
_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
Y1 Y 0.00003 0.50003 0.00007 1.00000
Y2 Y 0.41698 0.41698 0.83397 1.00000
Y3 Y 0.83302 0.33302 0.66603 1.00000
Y4 Y 0.24997 0.24997 0.49993 1.00000
Y5 Y 0.75003 0.75003 0.50007 1.00000
Y6 Y 0.66698 0.16698 0.33397 1.00000
Y7 Y 0.58302 0.58302 0.16603 1.00000
Y8 Y 0.49997 0.99997 0.99993 1.00000
Pa1 Pa 0.91661 0.91661 0.83322 1.00000
Pa2 Pa 0.33339 0.83339 0.66678 1.00000
Pa3 Pa 0.16661 0.66661 0.33322 1.00000
Pa4 Pa 0.08339 0.08339 0.16678 1.00000
Bi1 Bi 0.16610 0.66556 0.83329 1.00000
Bi2 Bi 0.66718 0.16773 0.83329 1.00000
Bi3 Bi 0.08390 0.08444 0.66671 1.00000
Bi4 Bi 0.58282 0.58227 0.66671 1.00000
Bi5 Bi 0.99921 0.49921 0.50000 1.00000
Bi6 Bi 0.50079 0.00079 0.50000 1.00000
Bi7 Bi 0.41773 0.41718 0.33329 1.00000
Bi8 Bi 0.91556 0.91610 0.33329 1.00000
Bi9 Bi 0.83227 0.33282 0.16671 1.00000
Bi10 Bi 0.33444 0.83390 0.16671 1.00000
Bi11 Bi 0.25079 0.25079 0.00000 1.00000
Bi12 Bi 0.74921 0.74921 1.00000 1.00000
