H2C
Alexandria ALEXAlex-ID: agm071016471 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_8414_spg1
H4C C
2024-08-07 19:08:55.769818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071016471).
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 agm071016471
data_agm071016471
_cell_length_a 2.75577
_cell_length_b 5.58555
_cell_length_c 8.12780
_cell_angle_alpha 117.91357
_cell_angle_beta 90.34353
_cell_angle_gamma 96.01354
_cell_volume 109.72717
_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 0.66408 0.02686 0.52350 1.00000
H2 H 0.25379 0.61445 0.74081 1.00000
H3 H 0.59480 0.36808 0.07136 1.00000
H4 H 0.63552 0.90498 0.27496 1.00000
H5 H 0.16943 0.79080 0.37979 1.00000
H6 H 0.24024 0.13624 0.41668 1.00000
H7 H 0.73623 0.61612 0.85447 1.00000
H8 H 0.74681 0.68596 0.65896 1.00000
C1 C 0.42806 0.96448 0.39884 1.00000
C2 C 0.54724 0.14846 0.97425 1.00000
C3 C 0.94359 0.72063 0.78713 1.00000
C4 C 0.04021 0.02294 0.91924 1.00000
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