Sm2PaAs3
Alexandria ALEXAlex-ID: agm032118262 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Sm5PaAs6 PaAs
2025-04-15 04:11:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032118262).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm032118262
data_agm032118262
_cell_length_a 13.82075
_cell_length_b 13.17883
_cell_length_c 7.21791
_cell_angle_alpha 79.47031
_cell_angle_beta 69.63532
_cell_angle_gamma 30.89437
_cell_volume 614.23050
_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 0.99877 0.99877 0.50123 1.00000
Sm2 Sm 0.41760 0.41760 0.58240 1.00000
Sm3 Sm 0.83240 0.83240 0.66760 1.00000
Sm4 Sm 0.25123 0.25123 0.74877 1.00000
Sm5 Sm 0.74877 0.74877 0.25123 1.00000
Sm6 Sm 0.66760 0.66760 0.83240 1.00000
Sm7 Sm 0.58240 0.58240 0.41760 1.00000
Sm8 Sm 0.50123 0.50123 0.99877 1.00000
Pa1 Pa 0.91661 0.91661 0.08339 1.00000
Pa2 Pa 0.33339 0.33339 0.16661 1.00000
Pa3 Pa 0.16661 0.16661 0.33339 1.00000
Pa4 Pa 0.08339 0.08339 0.91661 1.00000
As1 As 0.66498 0.16481 0.84434 1.00000
As2 As 0.16481 0.66498 0.32587 1.00000
As3 As 0.58502 0.08519 0.40566 1.00000
As4 As 0.08519 0.58502 0.92413 1.00000
As5 As 0.49137 0.00863 0.00863 1.00000
As6 As 0.00863 0.49137 0.49137 1.00000
As7 As 0.92413 0.40566 0.08519 1.00000
As8 As 0.40566 0.92413 0.58502 1.00000
As9 As 0.32587 0.84434 0.16481 1.00000
As10 As 0.84434 0.32587 0.66498 1.00000
As11 As 0.75863 0.24137 0.24137 1.00000
As12 As 0.24137 0.75863 0.75863 1.00000
