H2
Alexandria ALEXAlex-ID: agm077207891 · 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_1212_spg2
H2
2025-03-10 07:29:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077207891).
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 agm077207891
data_agm077207891
_cell_length_a 7.46170
_cell_length_b 8.08883
_cell_length_c 8.89041
_cell_angle_alpha 106.04365
_cell_angle_beta 117.46511
_cell_angle_gamma 106.20218
_cell_volume 402.23684
_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 0.79828 0.49017 0.14771 1.00000
H2 H 0.00540 0.11883 0.48054 1.00000
H3 H 0.53830 0.59120 0.52010 1.00000
H4 H 0.20531 0.59330 0.18749 1.00000
H5 H 0.32697 0.97074 0.18151 1.00000
H6 H 0.67332 0.11866 0.14764 1.00000
H7 H 0.99102 0.96939 0.84870 1.00000
H8 H 0.10242 0.35230 0.83513 1.00000
H9 H 0.21594 0.73604 0.82053 1.00000
H10 H 0.93978 0.85648 0.16729 1.00000
H11 H 0.77291 0.35369 0.50110 1.00000
H12 H 0.60320 0.85278 0.83377 1.00000
H13 H 0.88510 0.73749 0.48637 1.00000
H14 H 0.86735 0.58808 0.85252 1.00000
H15 H 0.65846 0.96838 0.51320 1.00000
H16 H 0.27233 0.85714 0.50132 1.00000
H17 H 0.40910 0.22030 0.51471 1.00000
H18 H 0.44017 0.35489 0.16849 1.00000
H19 H 0.13236 0.49119 0.48252 1.00000
H20 H 0.07592 0.22166 0.18124 1.00000
H21 H 0.46056 0.48751 0.81416 1.00000
H22 H 0.33647 0.11732 0.81501 1.00000
H23 H 0.73775 0.21569 0.84683 1.00000
H24 H 0.55158 0.73676 0.15214 1.00000
