B4HC12
Alexandria ALEXAlex-ID: agm071336740 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_286_spg141
H4C C B4C
2024-08-05 11:31:33.552429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336740).
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 agm071336740
data_agm071336740
_cell_length_a 10.15170
_cell_length_b 10.15170
_cell_length_c 10.15170
_cell_angle_alpha 150.88987
_cell_angle_beta 150.88987
_cell_angle_gamma 41.63671
_cell_volume 247.04400
_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
B1 B 0.87500 0.42645 0.05145 1.00000
B2 B 0.87500 0.82355 0.44855 1.00000
B3 B 0.37500 0.82355 0.94855 1.00000
B4 B 0.37500 0.42645 0.55145 1.00000
B5 B 0.57355 0.12500 0.94855 1.00000
B6 B 0.17645 0.12500 0.55145 1.00000
B7 B 0.17645 0.62500 0.05145 1.00000
B8 B 0.57355 0.62500 0.44855 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.75000 0.25000 0.50000 1.00000
C1 C 0.50498 0.29019 0.78521 1.00000
C2 C 0.24502 0.95981 0.71479 1.00000
C3 C 0.50498 0.71977 0.21479 1.00000
C4 C 0.24502 0.53023 0.28521 1.00000
C5 C 0.46977 0.75498 0.71479 1.00000
C6 C 0.28023 0.49502 0.78521 1.00000
C7 C 0.04019 0.75498 0.28521 1.00000
C8 C 0.70981 0.49502 0.21479 1.00000
C9 C 0.44055 0.07334 0.63279 1.00000
C10 C 0.30945 0.17666 0.86721 1.00000
C11 C 0.44055 0.80776 0.36721 1.00000
C12 C 0.30945 0.44224 0.13279 1.00000
C13 C 0.55776 0.69055 0.86721 1.00000
C14 C 0.19224 0.55945 0.63279 1.00000
C15 C 0.82334 0.69055 0.13279 1.00000
C16 C 0.92666 0.55945 0.36721 1.00000
C17 C 0.58114 0.23847 0.65733 1.00000
C18 C 0.16886 0.01153 0.84267 1.00000
C19 C 0.58114 0.92381 0.34267 1.00000
C20 C 0.16886 0.32619 0.15733 1.00000
C21 C 0.67381 0.83114 0.84267 1.00000
C22 C 0.07619 0.41886 0.65733 1.00000
C23 C 0.98847 0.83114 0.15733 1.00000
C24 C 0.76153 0.41886 0.34267 1.00000
