H2
Alexandria ALEXAlex-ID: agm070923960 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
A_987_spg212
H2
2024-08-07 18:55:59.928628
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070923960).
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 agm070923960
data_agm070923960
_cell_length_a 5.73739
_cell_length_b 5.73739
_cell_length_c 5.73739
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 188.86103
_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
H1 H 0.62500 0.14978 0.10022 1.00000
H2 H 0.87500 0.85022 0.60022 1.00000
H3 H 0.37500 0.64978 0.39978 1.00000
H4 H 0.12500 0.35022 0.89978 1.00000
H5 H 0.10022 0.62500 0.14978 1.00000
H6 H 0.60022 0.87500 0.85022 1.00000
H7 H 0.39978 0.37500 0.64978 1.00000
H8 H 0.89978 0.12500 0.35022 1.00000
H9 H 0.14978 0.10022 0.62500 1.00000
H10 H 0.85022 0.60022 0.87500 1.00000
H11 H 0.64978 0.39978 0.37500 1.00000
H12 H 0.35022 0.89978 0.12500 1.00000
H13 H 0.62500 0.24131 0.00869 1.00000
H14 H 0.87500 0.75869 0.50869 1.00000
H15 H 0.37500 0.74131 0.49131 1.00000
H16 H 0.12500 0.25869 0.99131 1.00000
H17 H 0.00869 0.62500 0.24131 1.00000
H18 H 0.50869 0.87500 0.75869 1.00000
H19 H 0.49131 0.37500 0.74131 1.00000
H20 H 0.99131 0.12500 0.25869 1.00000
H21 H 0.24131 0.00869 0.62500 1.00000
H22 H 0.75869 0.50869 0.87500 1.00000
H23 H 0.74131 0.49131 0.37500 1.00000
H24 H 0.25869 0.99131 0.12500 1.00000
