AlSiIr
Alexandria ALEXAlex-ID: agm005677340 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7266_spg189
Si5Ir3 Al6Ir5 Al21Ir8
2023-06-16 21:09:11.670174
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677340).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005677340
data_agm005677340
_cell_length_a 6.96472
_cell_length_b 7.34375
_cell_length_c 7.34375
_cell_angle_alpha 57.21415
_cell_angle_beta 61.69314
_cell_angle_gamma 61.69315
_cell_volume 265.75198
_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
Al1 Al 0.14369 0.05088 0.55088 1.00000
Al2 Al 0.74544 0.94912 0.44912 1.00000
Al3 Al 0.38977 0.74925 0.24924 1.00000
Al4 Al 0.38826 0.25076 0.75075 1.00000
Al5 Al 0.74502 0.44951 0.94951 1.00000
Al6 Al 0.14404 0.55049 0.05049 1.00000
Si1 Si 0.99704 1.00000 1.00000 1.00000
Si2 Si 0.99704 0.50000 0.50000 1.00000
Si3 Si 0.76323 0.35714 0.35787 1.00000
Si4 Si 0.47824 0.64286 0.64213 1.00000
Si5 Si 0.47824 0.14213 0.14286 1.00000
Si6 Si 0.76323 0.85787 0.85714 1.00000
Ir1 Ir 0.75201 0.25023 0.75023 1.00000
Ir2 Ir 0.75247 0.74977 0.24977 1.00000
Ir3 Ir 0.10599 0.14864 0.15032 1.00000
Ir4 Ir 0.40494 0.85136 0.84968 1.00000
Ir5 Ir 0.40494 0.34968 0.35136 1.00000
Ir6 Ir 0.10599 0.65032 0.64864 1.00000
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