HoMg(H3Pd)2
Alexandria ALEXAlex-ID: agm007708012 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
HoH11 Mg(HPd)2 HoH3
2025-05-27 03:18:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708012).
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 agm007708012
data_agm007708012
_cell_length_a 5.67681
_cell_length_b 5.67681
_cell_length_c 6.95846
_cell_angle_alpha 79.49358
_cell_angle_beta 100.50642
_cell_angle_gamma 75.73518
_cell_volume 207.52033
_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
Ho1 Ho 0.56984 0.56984 0.25000 1.00000
Ho2 Ho 0.43016 0.43016 0.75000 1.00000
Mg1 Mg 0.15239 0.15239 0.25000 1.00000
Mg2 Mg 0.84761 0.84761 0.75000 1.00000
H1 H 0.52928 0.93788 0.34336 1.00000
H2 H 0.93788 0.52928 0.15664 1.00000
H3 H 0.47072 0.06212 0.65664 1.00000
H4 H 0.06212 0.47072 0.84336 1.00000
H5 H 0.79854 0.18824 0.51082 1.00000
H6 H 0.18824 0.79854 0.98918 1.00000
H7 H 0.20146 0.81176 0.48918 1.00000
H8 H 0.81176 0.20146 0.01082 1.00000
H9 H 0.39158 0.33121 0.07345 1.00000
H10 H 0.33121 0.39158 0.42655 1.00000
H11 H 0.60842 0.66879 0.92655 1.00000
H12 H 0.66879 0.60842 0.57345 1.00000
Pd1 Pd 0.92334 0.34020 0.66918 1.00000
Pd2 Pd 0.34020 0.92334 0.83082 1.00000
Pd3 Pd 0.07666 0.65980 0.33082 1.00000
Pd4 Pd 0.65980 0.07666 0.16918 1.00000
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