ZrCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007952763 · 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
Cd(HPd)2 Zr4H15 H4Pd CdPd
2025-04-28 18:10:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007952763).
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 agm007952763
data_agm007952763
_cell_length_a 5.60502
_cell_length_b 5.59287
_cell_length_c 6.89989
_cell_angle_alpha 97.21691
_cell_angle_beta 97.29514
_cell_angle_gamma 99.51081
_cell_volume 209.20931
_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
Zr1 Zr 0.04798 0.95374 0.75043 1.00000
Zr2 Zr 0.95202 0.04626 0.24957 1.00000
Cd1 Cd 0.64020 0.36275 0.74853 1.00000
Cd2 Cd 0.35980 0.63725 0.25147 1.00000
H1 H 0.69251 0.98062 0.65737 1.00000
H2 H 0.02249 0.31050 0.84233 1.00000
H3 H 0.30749 0.01938 0.34263 1.00000
H4 H 0.97751 0.68950 0.15767 1.00000
H5 H 0.84028 0.85860 0.96107 1.00000
H6 H 0.13950 0.16035 0.53809 1.00000
H7 H 0.15972 0.14140 0.03893 1.00000
H8 H 0.86050 0.83965 0.46191 1.00000
H9 H 0.31539 0.72973 0.60154 1.00000
H10 H 0.27492 0.68676 0.89869 1.00000
H11 H 0.68461 0.27027 0.39846 1.00000
H12 H 0.72508 0.31324 0.10131 1.00000
Pd1 Pd 0.84439 0.53645 0.32905 1.00000
Pd2 Pd 0.46175 0.15214 0.17186 1.00000
Pd3 Pd 0.15561 0.46355 0.67095 1.00000
Pd4 Pd 0.53825 0.84786 0.82814 1.00000
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