H2C
Alexandria ALEXAlex-ID: agm070917064 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_8428_spg19
H4C C
2024-08-07 19:13:18.301999
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070917064).
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 agm070917064
data_agm070917064
_cell_length_a 6.08855
_cell_length_b 4.67823
_cell_length_c 6.45205
_cell_angle_alpha 89.99908
_cell_angle_beta 89.99967
_cell_angle_gamma 90.18235
_cell_volume 183.77722
_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 0.99164 0.91541 0.59554 1.00000
H2 H 0.45748 0.41731 0.65567 1.00000
H3 H 0.49228 0.97681 0.15568 1.00000
H4 H 0.95813 0.47873 0.09555 1.00000
H5 H 0.77013 0.35990 0.51809 1.00000
H6 H 0.17964 0.03412 0.01808 1.00000
H7 H 0.67941 0.86820 0.73226 1.00000
H8 H 0.27037 0.52604 0.23225 1.00000
H9 H 0.16839 0.02402 0.32284 1.00000
H10 H 0.66716 0.86275 0.42784 1.00000
H11 H 0.78137 0.37018 0.82284 1.00000
H12 H 0.28265 0.53128 0.92777 1.00000
H13 H 0.91594 0.64707 0.42820 1.00000
H14 H 0.53059 0.14966 0.82537 1.00000
H15 H 0.41913 0.24450 0.32535 1.00000
H16 H 0.03377 0.74704 0.92816 1.00000
H17 H 0.74013 0.51373 0.79457 1.00000
H18 H 0.20959 0.88045 0.29460 1.00000
H19 H 0.70997 0.00662 0.45402 1.00000
H20 H 0.23968 0.38757 0.95415 1.00000
H21 H 0.53886 0.42053 0.03499 1.00000
H22 H 0.03894 0.47205 0.71536 1.00000
H23 H 0.41090 0.97360 0.53498 1.00000
H24 H 0.91081 0.92208 0.21536 1.00000
C1 C 0.11218 0.35096 0.58916 1.00000
C2 C 0.33741 0.85182 0.66100 1.00000
C3 C 0.61237 0.54232 0.16099 1.00000
C4 C 0.83758 0.04316 0.08916 1.00000
C5 C 0.61238 0.86465 0.06028 1.00000
C6 C 0.33739 0.52948 0.56028 1.00000
C7 C 0.83754 0.36507 0.19008 1.00000
C8 C 0.11223 0.02906 0.69008 1.00000
C9 C 0.03461 0.98073 0.92575 1.00000
C10 C 0.53382 0.91588 0.82506 1.00000
C11 C 0.91516 0.41336 0.42575 1.00000
C12 C 0.41595 0.47829 0.32506 1.00000
