PaCu2H7Pd2
Alexandria ALEXAlex-ID: agm006709802 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_185_spg44
PaPd5 PaH4 CuH4 Cu
2025-05-27 21:11:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006709802).
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 agm006709802
data_agm006709802
_cell_length_a 3.90136
_cell_length_b 4.45055
_cell_length_c 6.63288
_cell_angle_alpha 109.47075
_cell_angle_beta 107.14807
_cell_angle_gamma 90.05772
_cell_volume 103.12289
_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
Pa1 Pa 0.99724 0.96182 0.00060 1.00000
Cu1 Cu 0.61293 0.57392 0.21333 1.00000
Cu2 Cu 0.40387 0.36161 0.78742 1.00000
H1 H 0.58534 0.16879 0.17608 1.00000
H2 H 0.21007 0.12922 0.44570 1.00000
H3 H 0.90368 0.37346 0.81832 1.00000
H4 H 0.40862 0.99254 0.82352 1.00000
H5 H 0.76677 0.68233 0.55142 1.00000
H6 H 0.09070 0.55382 0.18199 1.00000
H7 H 0.49681 0.72268 0.00051 1.00000
Pd1 Pd 0.75786 0.23469 0.49061 1.00000
Pd2 Pd 0.26611 0.74481 0.51048 1.00000
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