SmPa2Se3
Alexandria ALEXAlex-ID: agm005757115 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_768_spg14
Sm5Se6 PaSe Pa
2023-08-24 22:42:38.153222
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757115).
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 agm005757115
data_agm005757115
_cell_length_a 5.79005
_cell_length_b 8.08321
_cell_length_c 12.46349
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.97194
_cell_volume 583.31817
_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
Sm1 Sm 0.24978 0.87174 0.08129 1.00000
Sm2 Sm 0.24978 0.37174 0.41871 1.00000
Sm3 Sm 0.75022 0.62826 0.58129 1.00000
Sm4 Sm 0.75022 0.12826 0.91871 1.00000
Pa1 Pa 0.25069 0.87549 0.75257 1.00000
Pa2 Pa 0.25069 0.37549 0.74743 1.00000
Pa3 Pa 0.24966 0.87818 0.41627 1.00000
Pa4 Pa 0.24966 0.37818 0.08373 1.00000
Pa5 Pa 0.75034 0.62182 0.91627 1.00000
Pa6 Pa 0.75034 0.12182 0.58373 1.00000
Pa7 Pa 0.74931 0.62451 0.25257 1.00000
Pa8 Pa 0.74931 0.12451 0.24743 1.00000
Se1 Se 0.25024 0.62879 0.58327 1.00000
Se2 Se 0.25024 0.12879 0.91673 1.00000
Se3 Se 0.25035 0.62247 0.91533 1.00000
Se4 Se 0.25035 0.12247 0.58467 1.00000
Se5 Se 0.24928 0.62516 0.25206 1.00000
Se6 Se 0.24928 0.12516 0.24794 1.00000
Se7 Se 0.75072 0.87484 0.75206 1.00000
Se8 Se 0.75072 0.37484 0.74794 1.00000
Se9 Se 0.74965 0.87753 0.41533 1.00000
Se10 Se 0.74965 0.37753 0.08467 1.00000
Se11 Se 0.74976 0.87121 0.08327 1.00000
Se12 Se 0.74976 0.37121 0.41673 1.00000
