PrCdIr
Alexandria ALEXAlex-ID: agm005642371 · 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
ABC_56_spg63
PrCd2 PrIr2
2023-06-17 03:24:02.905816
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642371).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005642371
data_agm005642371
_cell_length_a 4.12282
_cell_length_b 4.06686
_cell_length_c 8.94430
_cell_angle_alpha 103.14070
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 146.04129
_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 0.25000 0.90359 0.80717 1.00000
Pr2 Pr 0.75000 0.09641 0.19283 1.00000
Cd1 Cd 0.75000 0.29233 0.58466 1.00000
Cd2 Cd 0.25000 0.70767 0.41534 1.00000
Ir1 Ir 0.25000 0.54574 0.09149 1.00000
Ir2 Ir 0.75000 0.45426 0.90851 1.00000
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