B4C12Se
Alexandria ALEXAlex-ID: agm071336728 · 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 BSe
2024-08-05 14:35:07.422531
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336728).
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 agm071336728
data_agm071336728
_cell_length_a 10.16159
_cell_length_b 10.16159
_cell_length_c 10.16159
_cell_angle_alpha 150.53456
_cell_angle_beta 150.53520
_cell_angle_gamma 42.15683
_cell_volume 253.27217
_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 0.50000 0.70039 0.20039 1.00000
B2 B 0.50000 0.29961 0.79961 1.00000
B3 B 0.00000 0.29961 0.29961 1.00000
B4 B 0.00000 0.70039 0.70039 1.00000
B5 B 0.70041 0.00000 0.20041 1.00000
B6 B 0.29959 0.00000 0.79959 1.00000
B7 B 0.29959 0.50000 0.29959 1.00000
B8 B 0.70041 0.50000 0.70041 1.00000
C1 C 0.37031 0.83389 0.96358 1.00000
C2 C 0.62969 0.16611 0.03642 1.00000
C3 C 0.37031 0.40672 0.53642 1.00000
C4 C 0.62969 0.59328 0.46358 1.00000
C5 C 0.83390 0.37032 0.46358 1.00000
C6 C 0.16610 0.62968 0.53642 1.00000
C7 C 0.40675 0.37032 0.03642 1.00000
C8 C 0.59325 0.62968 0.96358 1.00000
C9 C 0.43500 0.05172 0.11672 1.00000
C10 C 0.56500 0.94828 0.88328 1.00000
C11 C 0.43500 0.31829 0.38328 1.00000
C12 C 0.56500 0.68171 0.61672 1.00000
C13 C 0.05174 0.43501 0.61672 1.00000
C14 C 0.94826 0.56499 0.38328 1.00000
C15 C 0.31829 0.43501 0.88328 1.00000
C16 C 0.68171 0.56499 0.11672 1.00000
C17 C 0.29431 0.88779 0.09347 1.00000
C18 C 0.70569 0.11221 0.90653 1.00000
C19 C 0.29431 0.20084 0.40653 1.00000
C20 C 0.70569 0.79916 0.59347 1.00000
C21 C 0.88780 0.29433 0.59347 1.00000
C22 C 0.11220 0.70567 0.40653 1.00000
C23 C 0.20086 0.29433 0.90653 1.00000
C24 C 0.79914 0.70567 0.09347 1.00000
Se1 Se 0.87509 0.12509 0.75000 1.00000
Se2 Se 0.12491 0.87491 0.25000 1.00000
