AcBe2H8Pd
Alexandria ALEXAlex-ID: agm090342298 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1305_spg12
AcH4Pd BeH2
2025-05-27 06:55:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090342298).
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 agm090342298
data_agm090342298
_cell_length_a 5.01621
_cell_length_b 4.55918
_cell_length_c 5.67179
_cell_angle_alpha 109.11449
_cell_angle_beta 103.29645
_cell_angle_gamma 94.75226
_cell_volume 117.49818
_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 0.54621 0.45668 0.22659 1.00000
Be1 Be 0.11238 0.91657 0.33115 1.00000
Be2 Be 0.95879 0.21077 0.66543 1.00000
H1 H 0.34113 0.94580 0.22881 1.00000
H2 H 0.49145 0.66696 0.84029 1.00000
H3 H 0.69844 0.96671 0.59191 1.00000
H4 H 0.82333 0.97067 0.21677 1.00000
H5 H 0.08512 0.60939 0.34142 1.00000
H6 H 0.06023 0.20332 0.93462 1.00000
H7 H 0.88219 0.49996 0.64998 1.00000
H8 H 0.20819 0.16150 0.58426 1.00000
Pd1 Pd 0.79255 0.89167 0.88876 1.00000
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