CdB5Ir6
Alexandria ALEXAlex-ID: agm006136405 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_138_spg2
Cd(BIr)2 BIr2 BIr
2023-08-19 05:03:04.143358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136405).
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 agm006136405
data_agm006136405
_cell_length_a 3.46024
_cell_length_b 7.74550
_cell_length_c 9.52774
_cell_angle_alpha 135.29031
_cell_angle_beta 113.74018
_cell_angle_gamma 82.94064
_cell_volume 159.07553
_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
B1 B 0.79916 0.41186 0.25816 1.00000
B2 B 0.60465 0.93858 0.65722 1.00000
B3 B 0.00000 0.50000 0.00000 1.00000
B4 B 0.39535 0.06142 0.34278 1.00000
B5 B 0.20084 0.58814 0.74184 1.00000
Ir1 Ir 0.10884 0.75668 0.62584 1.00000
Ir2 Ir 0.70264 0.39559 0.69794 1.00000
Ir3 Ir 0.49987 0.27332 0.92874 1.00000
Ir4 Ir 0.50013 0.72668 0.07126 1.00000
Ir5 Ir 0.29736 0.60441 0.30206 1.00000
Ir6 Ir 0.89116 0.24332 0.37416 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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