Pr3CuIr2
Alexandria ALEXAlex-ID: agm003418155 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_425_spg71
Pr5Ir3 Pr2CuIr PrIr2
2022-02-13 01:04:52.110236
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418155).
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 agm003418155
data_agm003418155
_cell_length_a 5.89812
_cell_length_b 8.42659
_cell_length_c 7.27996
_cell_angle_alpha 106.80719
_cell_angle_beta 113.89692
_cell_angle_gamma 90.00000
_cell_volume 313.82502
_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
Pr1 Pr 0.50774 0.25000 1.00000 1.00000
Pr2 Pr 0.49226 0.75000 0.00000 1.00000
Pr3 Pr 0.18053 0.09065 0.36397 1.00000
Pr4 Pr 0.81656 0.40935 0.63603 1.00000
Pr5 Pr 0.18344 0.59065 0.36397 1.00000
Pr6 Pr 0.81947 0.90935 0.63603 1.00000
Cu1 Cu 0.99124 0.75000 1.00000 1.00000
Cu2 Cu 0.00876 0.25000 0.00000 1.00000
Ir1 Ir 0.66090 0.57981 0.31860 1.00000
Ir2 Ir 0.65770 0.07981 0.31860 1.00000
Ir3 Ir 0.34230 0.92019 0.68140 1.00000
Ir4 Ir 0.33910 0.42019 0.68140 1.00000
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