HfCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007708207 · 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
Hf4H15 CdPd HfPd3 H2
2025-05-27 19:58:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708207).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007708207
data_agm007708207
_cell_length_a 5.95175
_cell_length_b 5.95175
_cell_length_c 5.69032
_cell_angle_alpha 81.87094
_cell_angle_beta 98.12906
_cell_angle_gamma 86.55124
_cell_volume 196.87802
_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
Hf1 Hf 0.58613 0.58613 0.25000 1.00000
Hf2 Hf 0.41387 0.41387 0.75000 1.00000
Cd1 Cd 0.18688 0.18688 0.25000 1.00000
Cd2 Cd 0.81312 0.81312 0.75000 1.00000
H1 H 0.64702 0.89838 0.34852 1.00000
H2 H 0.89838 0.64702 0.15148 1.00000
H3 H 0.35298 0.10162 0.65148 1.00000
H4 H 0.10162 0.35298 0.84852 1.00000
H5 H 0.78429 0.26651 0.31850 1.00000
H6 H 0.26651 0.78429 0.18150 1.00000
H7 H 0.21571 0.73349 0.68150 1.00000
H8 H 0.73349 0.21571 0.81850 1.00000
H9 H 0.33608 0.47086 0.05933 1.00000
H10 H 0.47086 0.33608 0.44067 1.00000
H11 H 0.66392 0.52914 0.94067 1.00000
H12 H 0.52914 0.66392 0.55933 1.00000
Pd1 Pd 0.93023 0.29338 0.60289 1.00000
Pd2 Pd 0.29338 0.93023 0.89711 1.00000
Pd3 Pd 0.06977 0.70662 0.39711 1.00000
Pd4 Pd 0.70662 0.06977 0.10289 1.00000
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