AcZnH5
Alexandria ALEXAlex-ID: agm007354934 · 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
ABC5_595_spg2
ZnH2 AcH3
2024-02-08 08:08:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354934).
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 agm007354934
data_agm007354934
_cell_length_a 6.90740
_cell_length_b 6.90740
_cell_length_c 4.98958
_cell_angle_alpha 88.99933
_cell_angle_beta 88.99933
_cell_angle_gamma 142.15050
_cell_volume 145.86162
_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
Ac1 Ac 0.65343 0.34657 0.75000 1.00000
Ac2 Ac 0.34657 0.65343 0.25000 1.00000
Zn1 Zn 0.92359 0.07641 0.75000 1.00000
Zn2 Zn 0.07641 0.92359 0.25000 1.00000
H1 H 0.69115 0.72186 0.88014 1.00000
H2 H 0.85274 0.17710 0.00534 1.00000
H3 H 0.70247 0.29753 0.25000 1.00000
H4 H 0.82290 0.14726 0.49466 1.00000
H5 H 0.72186 0.69115 0.38014 1.00000
H6 H 0.27814 0.30885 0.61986 1.00000
H7 H 0.17710 0.85274 0.50534 1.00000
H8 H 0.29753 0.70247 0.75000 1.00000
H9 H 0.14726 0.82290 0.99466 1.00000
H10 H 0.30885 0.27814 0.11986 1.00000
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