Ca4PrPd2
Alexandria ALEXAlex-ID: agm017163190 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_452_spg5
Pr7Pd3 Ca5Pd2 Pr
2025-03-02 07:19:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017163190).
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 agm017163190
data_agm017163190
_cell_length_a 6.71997
_cell_length_b 6.71997
_cell_length_c 9.11076
_cell_angle_alpha 66.41389
_cell_angle_beta 113.58611
_cell_angle_gamma 145.18474
_cell_volume 213.24557
_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
Ca1 Ca 0.12280 0.87720 0.93335 1.00000
Ca2 Ca 0.87720 0.12280 0.06665 1.00000
Ca3 Ca 0.33260 0.66740 0.68685 1.00000
Ca4 Ca 0.66740 0.33260 0.31315 1.00000
Pr1 Pr 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.66966 0.33034 0.71901 1.00000
Pd2 Pd 0.33034 0.66966 0.28099 1.00000
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