PrSmAs2
Alexandria ALEXAlex-ID: agm005666746 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_56_spg141
SmAs PrAs
2023-07-11 19:05:48.300510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666746).
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 agm005666746
data_agm005666746
_cell_length_a 6.02570
_cell_length_b 6.02570
_cell_length_c 7.38188
_cell_angle_alpha 114.08812
_cell_angle_beta 114.08812
_cell_angle_gamma 89.99999
_cell_volume 218.87371
_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 0.75000 0.25000 0.50000 1.00000
Pr2 Pr 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Sm2 Sm 0.25000 0.75000 0.50000 1.00000
As1 As 0.74778 0.74778 0.49557 1.00000
As2 As 0.49778 0.99778 0.99557 1.00000
As3 As 0.25222 0.25222 0.50443 1.00000
As4 As 0.00222 0.50222 0.00443 1.00000
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