CrIr22
Alexandria ALEXAlex-ID: agm006228641 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
CrIr3 Ir
2023-11-03 09:52:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228641).
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 agm006228641
data_agm006228641
_cell_length_a 9.99710
_cell_length_b 9.99710
_cell_length_c 9.99710
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 706.49248
_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
Cr1 Cr 0.12500 0.62500 0.12500 1.00000
Cr2 Cr 0.87500 0.37500 0.87500 1.00000
Ir1 Ir 0.32292 0.55757 0.79659 1.00000
Ir2 Ir 0.32292 0.29659 0.05757 1.00000
Ir3 Ir 0.05757 0.82292 0.32292 1.00000
Ir4 Ir 0.79659 0.82292 0.32292 1.00000
Ir5 Ir 0.32292 0.55757 0.32292 1.00000
Ir6 Ir 0.32292 0.29659 0.32292 1.00000
Ir7 Ir 0.79659 0.82292 0.05757 1.00000
Ir8 Ir 0.05757 0.82292 0.79659 1.00000
Ir9 Ir 0.79659 0.55757 0.32292 1.00000
Ir10 Ir 0.05757 0.29659 0.32292 1.00000
Ir11 Ir 0.32292 0.82292 0.79659 1.00000
Ir12 Ir 0.32292 0.82292 0.05757 1.00000
Ir13 Ir 0.67708 0.70341 0.94243 1.00000
Ir14 Ir 0.67708 0.44243 0.20341 1.00000
Ir15 Ir 0.94243 0.17708 0.67708 1.00000
Ir16 Ir 0.20341 0.17708 0.67708 1.00000
Ir17 Ir 0.67708 0.17708 0.94243 1.00000
Ir18 Ir 0.67708 0.17708 0.20341 1.00000
Ir19 Ir 0.20341 0.44243 0.67708 1.00000
Ir20 Ir 0.94243 0.70341 0.67708 1.00000
Ir21 Ir 0.20341 0.17708 0.94243 1.00000
Ir22 Ir 0.94243 0.17708 0.20341 1.00000
Ir23 Ir 0.67708 0.70341 0.67708 1.00000
Ir24 Ir 0.67708 0.44243 0.67708 1.00000
Ir25 Ir 0.48845 0.26155 0.48845 1.00000
Ir26 Ir 0.76155 0.98845 0.76155 1.00000
Ir27 Ir 0.76155 0.26155 0.48845 1.00000
Ir28 Ir 0.48845 0.98845 0.76155 1.00000
Ir29 Ir 0.48845 0.26155 0.76155 1.00000
Ir30 Ir 0.76155 0.98845 0.48845 1.00000
Ir31 Ir 0.51155 0.01155 0.23845 1.00000
Ir32 Ir 0.23845 0.73845 0.51155 1.00000
Ir33 Ir 0.23845 0.01155 0.23845 1.00000
Ir34 Ir 0.51155 0.73845 0.51155 1.00000
Ir35 Ir 0.51155 0.73845 0.23845 1.00000
Ir36 Ir 0.23845 0.01155 0.51155 1.00000
Ir37 Ir 0.00000 0.00000 0.00000 1.00000
Ir38 Ir 0.00000 0.50000 0.50000 1.00000
Ir39 Ir 0.50000 0.50000 0.00000 1.00000
Ir40 Ir 0.00000 0.50000 0.00000 1.00000
Ir41 Ir 0.50000 0.50000 0.50000 1.00000
Ir42 Ir 0.50000 0.00000 0.00000 1.00000
Ir43 Ir 0.00000 0.00000 0.50000 1.00000
Ir44 Ir 0.50000 0.00000 0.50000 1.00000
