Sm2PaP3
Alexandria ALEXAlex-ID: agm005657806 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Sm5PaP6 PaP
2023-08-24 08:30:55.620738
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657806).
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 agm005657806
data_agm005657806
_cell_length_a 7.02036
_cell_length_b 7.02036
_cell_length_c 12.81092
_cell_angle_alpha 100.53789
_cell_angle_beta 100.53789
_cell_angle_gamma 109.42251
_cell_volume 564.83451
_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 0.99871 0.49871 0.99742 1.00000
Sm2 Sm 0.41768 0.41768 0.83537 1.00000
Sm3 Sm 0.83232 0.33232 0.66463 1.00000
Sm4 Sm 0.25129 0.25129 0.50258 1.00000
Sm5 Sm 0.74871 0.74871 0.49742 1.00000
Sm6 Sm 0.66768 0.16768 0.33537 1.00000
Sm7 Sm 0.58232 0.58232 0.16463 1.00000
Sm8 Sm 0.50129 0.00129 0.00258 1.00000
Pa1 Pa 0.91655 0.91655 0.83309 1.00000
Pa2 Pa 0.33345 0.83345 0.66691 1.00000
Pa3 Pa 0.16655 0.66655 0.33309 1.00000
Pa4 Pa 0.08345 0.08345 0.16691 1.00000
P1 P 0.16432 0.67546 0.82896 1.00000
P2 P 0.66464 0.15349 0.82896 1.00000
P3 P 0.08568 0.07454 0.67104 1.00000
P4 P 0.58536 0.59651 0.67104 1.00000
P5 P 0.01062 0.51062 0.50000 1.00000
P6 P 0.48938 0.98938 0.50000 1.00000
P7 P 0.40349 0.41464 0.32896 1.00000
P8 P 0.92546 0.91432 0.32896 1.00000
P9 P 0.84651 0.33536 0.17104 1.00000
P10 P 0.32454 0.83568 0.17104 1.00000
P11 P 0.23938 0.23938 0.00000 1.00000
P12 P 0.76062 0.76062 0.00000 1.00000
