PaH7Pd
Alexandria ALEXAlex-ID: agm098060964 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_311_spg4
PaPd5 H4Pd PaH4
2025-04-28 18:15:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098060964).
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 agm098060964
data_agm098060964
_cell_length_a 4.12547
_cell_length_b 5.54213
_cell_length_c 6.05183
_cell_angle_alpha 98.80161
_cell_angle_beta 90.00023
_cell_angle_gamma 90.00047
_cell_volume 136.73879
_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 0.38625 0.16698 0.02890 1.00000
Pa2 Pa 0.88627 0.83302 0.47110 1.00000
H1 H 0.19283 0.47264 0.77894 1.00000
H2 H 0.69283 0.52737 0.72106 1.00000
H3 H 0.26717 0.50833 0.36390 1.00000
H4 H 0.76719 0.49167 0.13610 1.00000
H5 H 0.16249 0.84180 0.79604 1.00000
H6 H 0.66248 0.15821 0.70396 1.00000
H7 H 0.19873 0.81118 0.16028 1.00000
H8 H 0.69871 0.18880 0.33972 1.00000
H9 H 0.61821 0.89079 0.79388 1.00000
H10 H 0.11819 0.10922 0.70612 1.00000
H11 H 0.64959 0.88180 0.15251 1.00000
H12 H 0.14959 0.11820 0.34749 1.00000
H13 H 0.88211 0.15647 0.01863 1.00000
H14 H 0.38211 0.84353 0.48138 1.00000
Pd1 Pd 0.92994 0.66657 0.95108 1.00000
Pd2 Pd 0.42993 0.33343 0.54892 1.00000
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