H2C
Alexandria ALEXAlex-ID: agm070933689 · 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
AB2_8419_spg212
H4C C
2024-08-13 16:25:20.554376
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070933689).
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 agm070933689
data_agm070933689
_cell_length_a 9.21048
_cell_length_b 9.21048
_cell_length_c 9.21048
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 781.35121
_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 0.41218 0.44205 0.16856 1.00000
H2 H 0.08782 0.55795 0.66856 1.00000
H3 H 0.58782 0.94205 0.33144 1.00000
H4 H 0.91218 0.05795 0.83144 1.00000
H5 H 0.16856 0.41218 0.44205 1.00000
H6 H 0.66856 0.08782 0.55795 1.00000
H7 H 0.33144 0.58782 0.94205 1.00000
H8 H 0.83144 0.91218 0.05795 1.00000
H9 H 0.44205 0.16856 0.41218 1.00000
H10 H 0.55795 0.66856 0.08782 1.00000
H11 H 0.94205 0.33144 0.58782 1.00000
H12 H 0.05795 0.83144 0.91218 1.00000
H13 H 0.69205 0.16218 0.58144 1.00000
H14 H 0.80795 0.83782 0.08144 1.00000
H15 H 0.19205 0.33782 0.41856 1.00000
H16 H 0.30795 0.66218 0.91856 1.00000
H17 H 0.66218 0.91856 0.30795 1.00000
H18 H 0.33782 0.41856 0.19205 1.00000
H19 H 0.83782 0.08144 0.80795 1.00000
H20 H 0.16218 0.58144 0.69205 1.00000
H21 H 0.41856 0.19205 0.33782 1.00000
H22 H 0.91856 0.30795 0.66218 1.00000
H23 H 0.58144 0.69205 0.16218 1.00000
H24 H 0.08144 0.80795 0.83782 1.00000
C1 C 0.12500 0.93609 0.31391 1.00000
C2 C 0.37500 0.06391 0.81391 1.00000
C3 C 0.87500 0.43609 0.18609 1.00000
C4 C 0.62500 0.56391 0.68609 1.00000
C5 C 0.31391 0.12500 0.93609 1.00000
C6 C 0.81391 0.37500 0.06391 1.00000
C7 C 0.18609 0.87500 0.43609 1.00000
C8 C 0.68609 0.62500 0.56391 1.00000
C9 C 0.93609 0.31391 0.12500 1.00000
C10 C 0.06391 0.81391 0.37500 1.00000
C11 C 0.43609 0.18609 0.87500 1.00000
C12 C 0.56391 0.68609 0.62500 1.00000
