CsMg(H3Pd)2
Alexandria ALEXAlex-ID: agm007728985 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_3226_spg2
MgH6 Cs2H6Pd Mg(HPd)2
2025-05-28 02:34:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007728985).
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 agm007728985
data_agm007728985
_cell_length_a 5.20587
_cell_length_b 8.01187
_cell_length_c 8.16815
_cell_angle_alpha 105.61780
_cell_angle_beta 120.44174
_cell_angle_gamma 94.47640
_cell_volume 273.27656
_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
Cs1 Cs 0.48325 0.00922 0.74138 1.00000
Cs2 Cs 0.51675 0.99078 0.25862 1.00000
Mg1 Mg 0.83506 0.59186 0.72477 1.00000
Mg2 Mg 0.16494 0.40814 0.27523 1.00000
H1 H 0.83105 0.77238 0.59145 1.00000
H2 H 0.60935 0.42063 0.78457 1.00000
H3 H 0.16895 0.22762 0.40855 1.00000
H4 H 0.39065 0.57937 0.21543 1.00000
H5 H 0.13593 0.22360 0.03286 1.00000
H6 H 0.20988 0.59121 0.53535 1.00000
H7 H 0.86407 0.77640 0.96714 1.00000
H8 H 0.79012 0.40879 0.46465 1.00000
H9 H 0.91277 0.73647 0.27860 1.00000
H10 H 0.69649 0.44372 0.12288 1.00000
H11 H 0.08723 0.26353 0.72140 1.00000
H12 H 0.30351 0.55628 0.87712 1.00000
Pd1 Pd 0.22590 0.40186 0.97352 1.00000
Pd2 Pd 0.20434 0.40325 0.61410 1.00000
Pd3 Pd 0.77410 0.59814 0.02648 1.00000
Pd4 Pd 0.79566 0.59675 0.38590 1.00000
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