AcMg(H4Pd)2
Alexandria ALEXAlex-ID: agm098944499 · 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_1546_spg1
MgH6 Mg(HPd)2 AcH4Pd
2025-05-28 03:52:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098944499).
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 agm098944499
data_agm098944499
_cell_length_a 5.00214
_cell_length_b 4.80922
_cell_length_c 6.61051
_cell_angle_alpha 93.02483
_cell_angle_beta 101.12303
_cell_angle_gamma 56.98604
_cell_volume 130.57849
_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 0.28520 0.82883 0.00202 1.00000
Mg1 Mg 0.74901 0.12936 0.44385 1.00000
H1 H 0.55323 0.98795 0.78181 1.00000
H2 H 0.34829 0.05968 0.38106 1.00000
H3 H 0.72752 0.33740 0.75689 1.00000
H4 H 0.32871 0.57479 0.35338 1.00000
H5 H 0.05737 0.74546 0.64608 1.00000
H6 H 0.82045 0.31316 0.19022 1.00000
H7 H 0.36799 0.18301 0.78282 1.00000
H8 H 0.80260 0.84500 0.17213 1.00000
Pd1 Pd 0.89035 0.54469 0.70630 1.00000
Pd2 Pd 0.06929 0.45067 0.28345 1.00000
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