Al2IrS
Alexandria ALEXAlex-ID: agm002084530 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_3067_spg8
Al6Ir5 Al2S3 Al21Ir8
2021-09-23 09:17:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002084530).
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
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# CIF generated by HEAS from Alexandria entry agm002084530
data_agm002084530
_cell_length_a 3.45845
_cell_length_b 5.63288
_cell_length_c 7.91259
_cell_angle_alpha 69.68241
_cell_angle_beta 77.49570
_cell_angle_gamma 89.98680
_cell_volume 140.65206
_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
S1 S 0.63123 0.43916 0.25097 1.00000
S2 S 0.05597 0.84901 0.39448 1.00000
Ir1 Ir 0.34218 0.63385 0.82441 1.00000
Ir2 Ir 0.33934 0.13405 0.82992 1.00000
Al1 Al 0.92396 0.96577 0.65927 1.00000
Al2 Al 0.93214 0.47293 0.64182 1.00000
Al3 Al 0.74726 0.27899 0.01593 1.00000
Al4 Al 0.19509 0.73220 0.12218 1.00000
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