ZrBi(H3Pd)2
Alexandria ALEXAlex-ID: agm007724932 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
ZrH3Pd BiH9 BiPd ZrPd3
2025-05-27 05:37:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724932).
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 agm007724932
data_agm007724932
_cell_length_a 6.06328
_cell_length_b 6.06328
_cell_length_c 6.16337
_cell_angle_alpha 78.89485
_cell_angle_beta 101.10515
_cell_angle_gamma 80.24851
_cell_volume 213.10532
_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 0.58706 0.58293 0.76560 1.00000
Zr2 Zr 0.41707 0.41294 0.26560 1.00000
Bi1 Bi 0.13560 0.13743 0.68005 1.00000
Bi2 Bi 0.86257 0.86440 0.18005 1.00000
H1 H 0.52777 0.90325 0.85915 1.00000
H2 H 0.88882 0.57865 0.64605 1.00000
H3 H 0.42135 0.11118 0.14605 1.00000
H4 H 0.09675 0.47223 0.35915 1.00000
H5 H 0.81443 0.25474 0.94071 1.00000
H6 H 0.23744 0.75671 0.55638 1.00000
H7 H 0.24329 0.76256 0.05638 1.00000
H8 H 0.74526 0.18557 0.44071 1.00000
H9 H 0.45836 0.35171 0.61120 1.00000
H10 H 0.34848 0.44092 0.91613 1.00000
H11 H 0.55908 0.65152 0.41613 1.00000
H12 H 0.64829 0.54164 0.11120 1.00000
Pd1 Pd 0.94457 0.33275 0.18335 1.00000
Pd2 Pd 0.32911 0.92715 0.34856 1.00000
Pd3 Pd 0.07285 0.67089 0.84856 1.00000
Pd4 Pd 0.66725 0.05543 0.68335 1.00000
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