As3Ir
Alexandria ALEXAlex-ID: agm005490683 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_159_spg63
As3Ir
2023-03-18 08:20:33.506480
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490683).
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 agm005490683
data_agm005490683
_cell_length_a 5.59514
_cell_length_b 5.59514
_cell_length_c 5.25356
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 98.39666
_cell_volume 162.70309
_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
As1 As 0.02504 0.97496 0.75000 1.00000
As2 As 0.97496 0.02504 0.25000 1.00000
As3 As 0.96040 0.52500 0.75000 1.00000
As4 As 0.03960 0.47500 0.25000 1.00000
As5 As 0.47500 0.03960 0.75000 1.00000
As6 As 0.52500 0.96040 0.25000 1.00000
Ir1 Ir 0.46880 0.53120 0.25000 1.00000
Ir2 Ir 0.53120 0.46880 0.75000 1.00000
获取直接链接