Ce3Ir4
Alexandria ALEXAlex-ID: agm007948652 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_71_spg8
CeIr2 CeIr
2024-05-11 01:58:49.347464
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007948652).
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 agm007948652
data_agm007948652
_cell_length_a 5.24007
_cell_length_b 5.24007
_cell_length_c 15.34479
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 135.44666
_cell_volume 295.60193
_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 0.83423 0.16577 0.58904 1.00000
Ce2 Ce 0.16577 0.83423 0.41096 1.00000
Ce3 Ce 0.83423 0.16577 0.91096 1.00000
Ce4 Ce 0.16577 0.83423 0.08904 1.00000
Ce5 Ce 0.54882 0.45118 0.75000 1.00000
Ce6 Ce 0.45118 0.54882 0.25000 1.00000
Ir1 Ir 0.28682 0.71318 0.75000 1.00000
Ir2 Ir 0.71318 0.28682 0.25000 1.00000
Ir3 Ir 0.12615 0.87385 0.60796 1.00000
Ir4 Ir 0.50000 0.50000 0.50000 1.00000
Ir5 Ir 0.12615 0.87385 0.89204 1.00000
Ir6 Ir 0.87385 0.12615 0.39204 1.00000
Ir7 Ir 0.50000 0.50000 0.00000 1.00000
Ir8 Ir 0.87385 0.12615 0.10796 1.00000
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