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Alexandria ALEXAlex-ID: agm070043409 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_63_spg74
UPIr
2024-11-08 17:57:32.450150
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070043409).
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 agm070043409
data_agm070043409
_cell_length_a 5.49253
_cell_length_b 5.49253
_cell_length_c 5.49253
_cell_angle_alpha 135.74662
_cell_angle_beta 98.05872
_cell_angle_gamma 98.25340
_cell_volume 107.11329
_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
U1 U 0.37271 0.37271 0.00000 1.00000
U2 U 0.82642 0.32642 0.50000 1.00000
P1 P 0.43050 0.68946 0.74104 1.00000
P2 P 0.94842 0.68946 0.25896 1.00000
Ir1 Ir 0.80636 0.02123 0.78513 1.00000
Ir2 Ir 0.23610 0.02123 0.21487 1.00000
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