HfH4Pd
Alexandria ALEXAlex-ID: agm007362653 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_96_spg11
Hf4H15 HfPd3 H2
2024-08-14 01:43:24.018761
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007362653).
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 agm007362653
data_agm007362653
_cell_length_a 4.77791
_cell_length_b 3.29492
_cell_length_c 6.42145
_cell_angle_alpha 75.16597
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 97.72260
_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 0.73771 0.67195 0.15614 1.00000
Hf2 Hf 0.23771 0.32805 0.84386 1.00000
H1 H 0.04596 0.77066 0.95784 1.00000
H2 H 0.54596 0.22934 0.04216 1.00000
H3 H 0.46268 0.80444 0.89066 1.00000
H4 H 0.96268 0.19556 0.10934 1.00000
H5 H 0.13903 0.92684 0.64563 1.00000
H6 H 0.63903 0.07316 0.35437 1.00000
H7 H 0.12035 0.58426 0.33034 1.00000
H8 H 0.62035 0.41574 0.66966 1.00000
Pd1 Pd 0.74421 0.93005 0.64113 1.00000
Pd2 Pd 0.24421 0.06995 0.35887 1.00000
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