CeAl3Ir
Alexandria ALEXAlex-ID: agm003720008 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_12_spg194
CeAlIr Ce2(Al3Ir)3 CeAl2
2022-04-29 21:20:21.466970
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003720008).
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 agm003720008
data_agm003720008
_cell_length_a 5.64961
_cell_length_b 6.26294
_cell_length_c 6.26263
_cell_angle_alpha 119.99922
_cell_angle_beta 89.99973
_cell_angle_gamma 90.00018
_cell_volume 191.90558
_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 0.74992 0.66671 0.33338 1.00000
Ce2 Ce 0.25008 0.33329 0.66664 1.00000
Al1 Al 0.75003 0.61962 0.80982 1.00000
Al2 Al 0.24997 0.80978 0.61960 1.00000
Al3 Al 0.24997 0.38038 0.19019 1.00000
Al4 Al 0.75003 0.19022 0.38040 1.00000
Al5 Al 0.24997 0.80977 0.19017 1.00000
Al6 Al 0.75003 0.19023 0.80984 1.00000
Ir1 Ir 0.00000 1.00000 1.00000 1.00000
Ir2 Ir 0.50000 1.00000 1.00000 1.00000
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