PmBeZnH6
Alexandria ALEXAlex-ID: agm007120927 · 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
ABCD6_126_spg5
PmH3 BeH2 Zn ZnH2
2024-03-26 05:22:13.436885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007120927).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007120927
data_agm007120927
_cell_length_a 4.27709
_cell_length_b 6.02486
_cell_length_c 4.53838
_cell_angle_alpha 101.15299
_cell_angle_beta 119.99477
_cell_angle_gamma 109.50402
_cell_volume 85.67027
_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
Pm1 Pm 0.02327 0.02857 0.03519 1.00000
Be1 Be 0.59942 0.35243 0.93458 1.00000
Zn1 Zn 0.31138 0.61373 0.08528 1.00000
H1 H 0.15930 0.17525 0.63108 1.00000
H2 H 0.22438 0.77394 0.80793 1.00000
H3 H 0.45544 0.87430 0.44005 1.00000
H4 H 0.73330 0.63207 0.09826 1.00000
H5 H 0.80823 0.30922 0.77251 1.00000
H6 H 0.68506 0.24039 0.19499 1.00000
获取直接链接