Cr3Ir
Alexandria ALEXAlex-ID: agm002145204 · 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
AB3_3_spg194
CrIr Cr
2018-05-28 12:51:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145204).
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 agm002145204
data_agm002145204
_cell_length_a 4.21084
_cell_length_b 5.23912
_cell_length_c 5.23905
_cell_angle_alpha 119.99529
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 100.09931
_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 0.25000 0.16241 0.83761 1.00000
Cr2 Cr 0.25000 0.16247 0.32491 1.00000
Cr3 Cr 0.25000 0.67506 0.83753 1.00000
Cr4 Cr 0.75000 0.83759 0.16243 1.00000
Cr5 Cr 0.75000 0.83757 0.67509 1.00000
Cr6 Cr 0.75000 0.32492 0.16244 1.00000
Ir1 Ir 0.25000 0.66669 0.33333 1.00000
Ir2 Ir 0.75000 0.33334 0.66667 1.00000
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