CePaIr
Alexandria ALEXAlex-ID: agm005668763 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_9492_spg4
PaIr Ce
2023-06-17 07:56:54.936430
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668763).
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 agm005668763
data_agm005668763
_cell_length_a 6.08831
_cell_length_b 8.32163
_cell_length_c 5.65837
_cell_angle_alpha 107.92121
_cell_angle_beta 89.99943
_cell_angle_gamma 90.00056
_cell_volume 272.77010
_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
Ce1 Ce 0.08263 0.23901 0.78512 1.00000
Ce2 Ce 0.91737 0.76099 0.21488 1.00000
Ce3 Ce 0.58264 0.26099 0.71487 1.00000
Ce4 Ce 0.41736 0.73901 0.28513 1.00000
Pa1 Pa 0.74628 0.09433 0.21127 1.00000
Pa2 Pa 0.75372 0.59432 0.71128 1.00000
Pa3 Pa 0.25372 0.90567 0.78873 1.00000
Pa4 Pa 0.24628 0.40568 0.28872 1.00000
Ir1 Ir 0.26259 0.57305 0.78921 1.00000
Ir2 Ir 0.73741 0.42695 0.21079 1.00000
Ir3 Ir 0.23740 0.07305 0.28920 1.00000
Ir4 Ir 0.76260 0.92695 0.71080 1.00000
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