B4C12Br
Alexandria ALEXAlex-ID: agm071336729 · 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
B4C C BBr3
2024-08-05 10:59:05.624162
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336729).
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 agm071336729
data_agm071336729
_cell_length_a 10.18232
_cell_length_b 10.18232
_cell_length_c 10.18232
_cell_angle_alpha 150.64987
_cell_angle_beta 150.64987
_cell_angle_gamma 41.98830
_cell_volume 253.02671
_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 0.42558 0.05058 1.00000
B2 B 0.87500 0.82442 0.44942 1.00000
B3 B 0.37500 0.82442 0.94942 1.00000
B4 B 0.37500 0.42558 0.55058 1.00000
B5 B 0.57442 0.12500 0.94942 1.00000
B6 B 0.17558 0.12500 0.55058 1.00000
B7 B 0.17558 0.62500 0.05058 1.00000
B8 B 0.57442 0.62500 0.44942 1.00000
C1 C 0.50450 0.28986 0.78536 1.00000
C2 C 0.24550 0.96014 0.71464 1.00000
C3 C 0.50450 0.71914 0.21464 1.00000
C4 C 0.24550 0.53086 0.28536 1.00000
C5 C 0.46914 0.75450 0.71464 1.00000
C6 C 0.28086 0.49550 0.78536 1.00000
C7 C 0.03986 0.75450 0.28536 1.00000
C8 C 0.71014 0.49550 0.21464 1.00000
C9 C 0.43971 0.07281 0.63311 1.00000
C10 C 0.31029 0.17719 0.86689 1.00000
C11 C 0.43971 0.80660 0.36689 1.00000
C12 C 0.31029 0.44340 0.13311 1.00000
C13 C 0.55660 0.68971 0.86689 1.00000
C14 C 0.19340 0.56029 0.63311 1.00000
C15 C 0.82281 0.68971 0.13311 1.00000
C16 C 0.92719 0.56029 0.36689 1.00000
C17 C 0.58001 0.23350 0.65349 1.00000
C18 C 0.16999 0.01650 0.84651 1.00000
C19 C 0.58001 0.92651 0.34651 1.00000
C20 C 0.16999 0.32349 0.15349 1.00000
C21 C 0.67651 0.83001 0.84651 1.00000
C22 C 0.07349 0.41999 0.65349 1.00000
C23 C 0.98350 0.83001 0.15349 1.00000
C24 C 0.76650 0.41999 0.34651 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Br2 Br 0.75000 0.25000 0.50000 1.00000
