Sm5IrAu2
Alexandria ALEXAlex-ID: agm045873290 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_36_spg62
Sm5IrAu2
2024-11-13 19:21:12.484290
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045873290).
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 agm045873290
data_agm045873290
_cell_length_a 8.35606
_cell_length_b 8.54307
_cell_length_c 12.17283
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 868.97427
_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 0.55253 0.25000 0.98838 1.00000
Sm2 Sm 0.44747 0.75000 0.01162 1.00000
Sm3 Sm 0.05253 0.75000 0.51162 1.00000
Sm4 Sm 0.94747 0.25000 0.48838 1.00000
Sm5 Sm 0.82339 0.95705 0.07879 1.00000
Sm6 Sm 0.17661 0.04295 0.92121 1.00000
Sm7 Sm 0.32339 0.04295 0.42121 1.00000
Sm8 Sm 0.17661 0.45705 0.92121 1.00000
Sm9 Sm 0.67661 0.95705 0.57879 1.00000
Sm10 Sm 0.82339 0.54295 0.07879 1.00000
Sm11 Sm 0.67661 0.54295 0.57879 1.00000
Sm12 Sm 0.32339 0.45705 0.42121 1.00000
Sm13 Sm 0.65641 0.25000 0.27602 1.00000
Sm14 Sm 0.34359 0.75000 0.72398 1.00000
Sm15 Sm 0.15641 0.75000 0.22398 1.00000
Sm16 Sm 0.84359 0.25000 0.77602 1.00000
Sm17 Sm 0.11240 0.25000 0.19880 1.00000
Sm18 Sm 0.88760 0.75000 0.80120 1.00000
Sm19 Sm 0.61240 0.75000 0.30120 1.00000
Sm20 Sm 0.38760 0.25000 0.69880 1.00000
Ir1 Ir 0.92527 0.25000 0.00369 1.00000
Ir2 Ir 0.07473 0.75000 0.99631 1.00000
Ir3 Ir 0.42527 0.75000 0.49631 1.00000
Ir4 Ir 0.57473 0.25000 0.50369 1.00000
Au1 Au 0.92081 0.52334 0.33035 1.00000
Au2 Au 0.07919 0.47666 0.66965 1.00000
Au3 Au 0.42081 0.47666 0.16965 1.00000
Au4 Au 0.07919 0.02334 0.66965 1.00000
Au5 Au 0.57919 0.52334 0.83035 1.00000
Au6 Au 0.92081 0.97666 0.33035 1.00000
Au7 Au 0.57919 0.97666 0.83035 1.00000
Au8 Au 0.42081 0.02334 0.16965 1.00000
