Pr(PaSe3)2
Alexandria ALEXAlex-ID: agm003502829 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_992_spg12
Pr2PaSe5 Pa2Se5 PaSe2
2022-03-10 20:51:34.023084
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003502829).
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 agm003502829
data_agm003502829
_cell_length_a 5.46450
_cell_length_b 7.58145
_cell_length_c 8.21612
_cell_angle_alpha 73.20939
_cell_angle_beta 70.57653
_cell_angle_gamma 68.87611
_cell_volume 293.86135
_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
Pr1 Pr 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.18353 0.73834 0.89459 1.00000
Pa2 Pa 0.81647 0.26166 0.10541 1.00000
Se1 Se 0.73738 0.64553 0.87971 1.00000
Se2 Se 0.26262 0.35447 0.12029 1.00000
Se3 Se 0.96119 0.86002 0.21759 1.00000
Se4 Se 0.36646 0.71167 0.55542 1.00000
Se5 Se 0.03881 0.13998 0.78241 1.00000
Se6 Se 0.63354 0.28833 0.44458 1.00000
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