H2O2
Alexandria ALEXAlex-ID: agm005255017 · 空间群: P4_12_12 (#92)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_1594_spg92
H2O O2
2023-05-07 03:03:37.729597
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255017).
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 agm005255017
data_agm005255017
_cell_length_a 3.30217
_cell_length_b 3.30217
_cell_length_c 12.28989
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 134.01341
_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 0.64187 0.18373 0.49365 1.00000
H2 H 0.35813 0.81627 0.99365 1.00000
H3 H 0.18373 0.64187 0.50635 1.00000
H4 H 0.68373 0.85813 0.24365 1.00000
H5 H 0.31627 0.14187 0.74365 1.00000
H6 H 0.85813 0.68373 0.75635 1.00000
H7 H 0.14187 0.31627 0.25635 1.00000
H8 H 0.81627 0.35813 0.00635 1.00000
O1 O 0.96070 0.78089 0.21574 1.00000
O2 O 0.03930 0.21911 0.71574 1.00000
O3 O 0.78089 0.96070 0.78426 1.00000
O4 O 0.28089 0.53930 0.96574 1.00000
O5 O 0.71911 0.46070 0.46574 1.00000
O6 O 0.53930 0.28089 0.03426 1.00000
O7 O 0.46070 0.71911 0.53426 1.00000
O8 O 0.21911 0.03930 0.28426 1.00000
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