AcHPd4
Alexandria ALEXAlex-ID: agm005772012 · 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
ABC4_1476_spg12
AcPd5 AcH7Pd5 Ac4Pd13
2023-07-10 03:41:28.141899
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772012).
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 agm005772012
data_agm005772012
_cell_length_a 5.62644
_cell_length_b 5.62644
_cell_length_c 7.74409
_cell_angle_alpha 69.79538
_cell_angle_beta 69.79539
_cell_angle_gamma 66.02417
_cell_volume 204.11945
_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
Ac1 Ac 0.79719 0.79719 0.79649 1.00000
Ac2 Ac 0.20281 0.20281 0.20351 1.00000
H1 H 0.53500 0.53500 0.24873 1.00000
H2 H 0.46500 0.46500 0.75127 1.00000
Pd1 Pd 0.71942 0.71942 0.26775 1.00000
Pd2 Pd 0.17774 0.64513 0.38454 1.00000
Pd3 Pd 0.22337 0.77663 0.00000 1.00000
Pd4 Pd 0.35487 0.82226 0.61546 1.00000
Pd5 Pd 0.28058 0.28058 0.73225 1.00000
Pd6 Pd 0.82226 0.35487 0.61546 1.00000
Pd7 Pd 0.77663 0.22337 1.00000 1.00000
Pd8 Pd 0.64513 0.17774 0.38454 1.00000
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