ScZn(H2Pd)4
Alexandria ALEXAlex-ID: agm007014544 · 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
ABC4D8_834_spg1
ScH3 Sc(HPd)4 H4Pd ZnPd
2025-05-28 04:24:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007014544).
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 agm007014544
data_agm007014544
_cell_length_a 4.67836
_cell_length_b 5.44105
_cell_length_c 7.87712
_cell_angle_alpha 121.68188
_cell_angle_beta 112.45323
_cell_angle_gamma 73.50870
_cell_volume 156.81055
_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
Sc1 Sc 0.68829 0.51272 0.28600 1.00000
Zn1 Zn 0.24258 0.98945 0.13198 1.00000
H1 H 0.61307 0.74796 0.60018 1.00000
H2 H 0.84616 0.74558 0.00523 1.00000
H3 H 0.85119 0.25466 0.00461 1.00000
H4 H 0.11263 0.70075 0.37154 1.00000
H5 H 0.06505 0.26885 0.44310 1.00000
H6 H 0.31914 0.27979 0.89198 1.00000
H7 H 0.31754 0.74779 0.80571 1.00000
H8 H 0.60014 0.26096 0.60981 1.00000
Pd1 Pd 0.55236 0.50501 0.91402 1.00000
Pd2 Pd 0.60582 0.00228 0.93191 1.00000
Pd3 Pd 0.35344 0.99217 0.50351 1.00000
Pd4 Pd 0.33258 0.49202 0.50041 1.00000
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