Sc2ZnH6Pd
Alexandria ALEXAlex-ID: agm007407780 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
ScH3 ZnPd
2025-04-29 17:44:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407780).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007407780
data_agm007407780
_cell_length_a 4.21921
_cell_length_b 5.27670
_cell_length_c 5.14972
_cell_angle_alpha 108.42638
_cell_angle_beta 114.18320
_cell_angle_gamma 90.00213
_cell_volume 98.10946
_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 0.80640 0.30951 0.61283 1.00000
Sc2 Sc 0.31130 0.80595 0.62263 1.00000
Zn1 Zn 0.06247 0.05268 0.12471 1.00000
H1 H 0.69728 0.63026 0.88155 1.00000
H2 H 0.75353 0.65774 0.50732 1.00000
H3 H 0.18755 0.14499 0.85914 1.00000
H4 H 0.67148 0.14504 0.85910 1.00000
H5 H 0.22676 0.36100 0.45348 1.00000
H6 H 0.18433 0.63017 0.88153 1.00000
Pd1 Pd 0.59788 0.76659 0.19565 1.00000
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