Zr3Ir8
Alexandria ALEXAlex-ID: agm005536616 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B8_121_spg12
ZrIr2 ZrIr3
2023-05-28 15:11:42.130658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005536616).
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 agm005536616
data_agm005536616
_cell_length_a 6.62120
_cell_length_b 6.62407
_cell_length_c 5.13188
_cell_angle_alpha 78.48801
_cell_angle_beta 101.49584
_cell_angle_gamma 112.54327
_cell_volume 201.81701
_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
Zr1 Zr 0.50000 0.00000 0.50000 1.00000
Zr2 Zr 0.00000 0.50000 0.50000 1.00000
Zr3 Zr 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.04413 0.32809 0.05101 1.00000
Ir2 Ir 0.32819 0.04427 0.94921 1.00000
Ir3 Ir 0.06881 0.93107 0.33219 1.00000
Ir4 Ir 0.32756 0.32740 0.50001 1.00000
Ir5 Ir 0.67244 0.67260 0.49999 1.00000
Ir6 Ir 0.93119 0.06893 0.66781 1.00000
Ir7 Ir 0.67181 0.95573 0.05079 1.00000
Ir8 Ir 0.95587 0.67191 0.94899 1.00000
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