Ca(PaSe3)2
Alexandria ALEXAlex-ID: agm097660765 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_4019_spg12
Ca(PaSe3)2
2025-04-06 19:12:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097660765).
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 agm097660765
data_agm097660765
_cell_length_a 4.88189
_cell_length_b 4.88300
_cell_length_c 10.62364
_cell_angle_alpha 82.98739
_cell_angle_beta 82.94295
_cell_angle_gamma 89.84242
_cell_volume 249.43112
_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
Ca1 Ca 0.58703 0.41238 0.36102 1.00000
Pa1 Pa 0.13123 0.98008 0.04551 1.00000
Pa2 Pa 0.02080 0.86833 0.67668 1.00000
Se1 Se 0.95262 0.52497 0.90767 1.00000
Se2 Se 0.55510 0.87004 0.52351 1.00000
Se3 Se 0.12953 0.44559 0.19865 1.00000
Se4 Se 0.04236 0.39339 0.55274 1.00000
Se5 Se 0.60593 0.95780 0.16961 1.00000
Se6 Se 0.47539 0.04741 0.81460 1.00000
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