H2
Alexandria ALEXAlex-ID: agm070947097 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A_1047_spg2
H2
2024-12-10 21:22:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070947097).
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 agm070947097
data_agm070947097
_cell_length_a 5.80584
_cell_length_b 9.37129
_cell_length_c 10.51146
_cell_angle_alpha 84.23435
_cell_angle_beta 87.96565
_cell_angle_gamma 91.55388
_cell_volume 568.38708
_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 0.53695 0.78849 0.81588 1.00000
H2 H 0.04956 0.88442 0.91368 1.00000
H3 H 0.97776 0.37238 0.56318 1.00000
H4 H 0.46054 0.33647 0.94435 1.00000
H5 H 0.68522 0.54602 0.35168 1.00000
H6 H 0.43910 0.00233 0.32041 1.00000
H7 H 0.19676 0.66435 0.43186 1.00000
H8 H 0.29980 0.15026 0.75998 1.00000
H9 H 0.87906 0.84438 0.22362 1.00000
H10 H 0.61763 0.03125 0.00284 1.00000
H11 H 0.18550 0.41307 0.25004 1.00000
H12 H 0.48141 0.50117 0.66888 1.00000
H13 H 0.22941 0.91502 0.59599 1.00000
H14 H 0.72848 0.58989 0.04641 1.00000
H15 H 0.12837 0.12683 0.09954 1.00000
H16 H 0.98418 0.63668 0.72471 1.00000
H17 H 0.68735 0.28074 0.19271 1.00000
H18 H 0.71412 0.80620 0.51842 1.00000
H19 H 0.93657 0.32878 0.86790 1.00000
H20 H 0.20520 0.57858 0.97584 1.00000
H21 H 0.95439 0.10929 0.39865 1.00000
H22 H 0.36680 0.76846 0.15600 1.00000
H23 H 0.78686 0.07193 0.69318 1.00000
H24 H 0.46900 0.25301 0.48424 1.00000
