Zr(H3Pd)4
Alexandria ALEXAlex-ID: agm079332636 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_2137_spg1
ZrH3Pd H4Pd ZrPd3
2025-05-27 23:41:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079332636).
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 agm079332636
data_agm079332636
_cell_length_a 5.78499
_cell_length_b 5.94680
_cell_length_c 5.22071
_cell_angle_alpha 100.71675
_cell_angle_beta 103.58668
_cell_angle_gamma 117.98526
_cell_volume 144.69532
_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 0.98044 0.35662 0.98153 1.00000
H1 H 0.76127 0.92397 0.78022 1.00000
H2 H 0.53402 0.14179 0.79530 1.00000
H3 H 0.57199 0.22258 0.67282 1.00000
H4 H 0.28189 0.80514 0.15434 1.00000
H5 H 0.78443 0.13735 0.34134 1.00000
H6 H 0.29571 0.56605 0.39644 1.00000
H7 H 0.16048 0.55828 0.42136 1.00000
H8 H 0.92683 0.60073 0.70071 1.00000
H9 H 0.25887 0.24219 0.16221 1.00000
H10 H 0.17602 0.28731 0.71416 1.00000
H11 H 0.31123 0.48236 0.83069 1.00000
H12 H 0.85227 0.63509 0.19269 1.00000
Pd1 Pd 0.02852 0.87041 0.00817 1.00000
Pd2 Pd 0.66182 0.37215 0.36740 1.00000
Pd3 Pd 0.51937 0.85783 0.98802 1.00000
Pd4 Pd 0.89483 0.94013 0.49260 1.00000
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