Pa6P5Se
Alexandria ALEXAlex-ID: agm033210283 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
Pa6P5Se
2025-02-06 08:57:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033210283).
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 agm033210283
data_agm033210283
_cell_length_a 8.90398
_cell_length_b 8.90398
_cell_length_c 7.99742
_cell_angle_alpha 77.07962
_cell_angle_beta 102.92038
_cell_angle_gamma 154.19671
_cell_volume 268.62833
_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 0.67085 0.32915 0.08575 1.00000
Pa2 Pa 0.33328 0.66672 0.41671 1.00000
Pa3 Pa 0.32915 0.67085 0.91425 1.00000
Pa4 Pa 0.99932 0.00068 0.73862 1.00000
Pa5 Pa 0.00068 0.99932 0.26138 1.00000
Pa6 Pa 0.66672 0.33328 0.58329 1.00000
P1 P 0.50000 0.50000 0.50000 1.00000
P2 P 0.16491 0.83509 0.83284 1.00000
P3 P 0.83509 0.16491 0.16716 1.00000
P4 P 0.16708 0.83292 0.33338 1.00000
P5 P 0.83292 0.16708 0.66662 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
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