H3C
Alexandria ALEXAlex-ID: agm070925375 · 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
AB3_5186_spg212
H4C C
2024-10-21 19:01:39.370477
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070925375).
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 agm070925375
data_agm070925375
_cell_length_a 5.14662
_cell_length_b 5.14662
_cell_length_c 5.14662
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 136.32190
_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 0.96428 0.65954 0.18874 1.00000
H2 H 0.53572 0.34046 0.68874 1.00000
H3 H 0.03572 0.15954 0.31126 1.00000
H4 H 0.46428 0.84046 0.81126 1.00000
H5 H 0.18874 0.96428 0.65954 1.00000
H6 H 0.68874 0.53572 0.34046 1.00000
H7 H 0.31126 0.03572 0.15954 1.00000
H8 H 0.81126 0.46428 0.84046 1.00000
H9 H 0.65954 0.18874 0.96428 1.00000
H10 H 0.34046 0.68874 0.53572 1.00000
H11 H 0.15954 0.31126 0.03572 1.00000
H12 H 0.84046 0.81126 0.46428 1.00000
H13 H 0.90954 0.71428 0.56126 1.00000
H14 H 0.59046 0.28572 0.06126 1.00000
H15 H 0.40954 0.78572 0.43874 1.00000
H16 H 0.09046 0.21428 0.93874 1.00000
H17 H 0.21428 0.93874 0.09046 1.00000
H18 H 0.78572 0.43874 0.40954 1.00000
H19 H 0.28572 0.06126 0.59046 1.00000
H20 H 0.71428 0.56126 0.90954 1.00000
H21 H 0.43874 0.40954 0.78572 1.00000
H22 H 0.93874 0.09046 0.21428 1.00000
H23 H 0.56126 0.90954 0.71428 1.00000
H24 H 0.06126 0.59046 0.28572 1.00000
C1 C 0.91916 0.91916 0.91916 1.00000
C2 C 0.58084 0.08084 0.41916 1.00000
C3 C 0.08084 0.41916 0.58084 1.00000
C4 C 0.41916 0.58084 0.08084 1.00000
C5 C 0.16916 0.66916 0.83084 1.00000
C6 C 0.33084 0.33084 0.33084 1.00000
C7 C 0.66916 0.83084 0.16916 1.00000
C8 C 0.83084 0.16916 0.66916 1.00000
