B3(C5O)4
Alexandria ALEXAlex-ID: agm070632017 · 空间群: Pm-3n (#223)
基础信息
化学式
B3(C5O)4
Alex-ID
agm070632017
元素数
3
位点数
54
空间群
Pm-3n (#223)
晶系
cubic
体积
338.97
ų
晶胞参数 a
6.9725
Å
晶胞参数 b
6.9725
Å
晶胞参数 c
6.9725
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
B3(C5O)4
B
6.00 · 11.1%
C
40.00 · 74.1%
O
8.00 · 14.8%
能量与稳定性
凸包上方能量
1.5794
eV/atom
形成能
0.8851
eV/atom
校正后总能量
-400.8887
eV
原始总能量
-395.2704
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
27.6309
总磁矩
18.4510
μB
其他信息
原型 ID
A3B4C20_0_spg223
分解产物
B6O C B2O3
计算时间
2024-07-11 15:41:07.989692
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070632017).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm070632017
data_agm070632017
_cell_length_a 6.97245
_cell_length_b 6.97245
_cell_length_c 6.97245
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 338.96611
_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 0.75000 0.50000 0.00000 1.00000
B2 B 0.25000 0.50000 0.00000 1.00000
B3 B 0.00000 0.75000 0.50000 1.00000
B4 B 0.00000 0.25000 0.50000 1.00000
B5 B 0.50000 0.00000 0.75000 1.00000
B6 B 0.50000 0.00000 0.25000 1.00000
C1 C 0.50000 0.79448 0.61138 1.00000
C2 C 0.50000 0.20552 0.38862 1.00000
C3 C 0.50000 0.20552 0.61138 1.00000
C4 C 0.50000 0.79448 0.38862 1.00000
C5 C 0.61138 0.50000 0.79448 1.00000
C6 C 0.38862 0.50000 0.20552 1.00000
C7 C 0.61138 0.50000 0.20552 1.00000
C8 C 0.38862 0.50000 0.79448 1.00000
C9 C 0.79448 0.61138 0.50000 1.00000
C10 C 0.20552 0.38862 0.50000 1.00000
C11 C 0.20552 0.61138 0.50000 1.00000
C12 C 0.79448 0.38862 0.50000 1.00000
C13 C 0.29448 0.00000 0.88862 1.00000
C14 C 0.70552 0.00000 0.11138 1.00000
C15 C 0.70552 0.00000 0.88862 1.00000
C16 C 0.29448 0.00000 0.11138 1.00000
C17 C 0.00000 0.11138 0.70552 1.00000
C18 C 0.00000 0.88862 0.29448 1.00000
C19 C 0.00000 0.11138 0.29448 1.00000
C20 C 0.00000 0.88862 0.70552 1.00000
C21 C 0.11138 0.29448 0.00000 1.00000
C22 C 0.88862 0.70552 0.00000 1.00000
C23 C 0.11138 0.70552 0.00000 1.00000
C24 C 0.88862 0.29448 0.00000 1.00000
C25 C 0.68554 0.68554 0.68554 1.00000
C26 C 0.31446 0.31446 0.31446 1.00000
C27 C 0.31446 0.31446 0.68554 1.00000
C28 C 0.68554 0.68554 0.31446 1.00000
C29 C 0.31446 0.68554 0.31446 1.00000
C30 C 0.68554 0.31446 0.68554 1.00000
C31 C 0.68554 0.31446 0.31446 1.00000
C32 C 0.31446 0.68554 0.68554 1.00000
C33 C 0.18554 0.18554 0.81446 1.00000
C34 C 0.81446 0.81446 0.18554 1.00000
C35 C 0.81446 0.81446 0.81446 1.00000
C36 C 0.18554 0.18554 0.18554 1.00000
C37 C 0.18554 0.81446 0.18554 1.00000
C38 C 0.81446 0.18554 0.81446 1.00000
C39 C 0.81446 0.18554 0.18554 1.00000
C40 C 0.18554 0.81446 0.81446 1.00000
O1 O 0.50000 0.50000 0.50000 1.00000
O2 O 0.00000 0.00000 0.00000 1.00000
O3 O 0.00000 0.50000 0.75000 1.00000
O4 O 0.00000 0.50000 0.25000 1.00000
O5 O 0.75000 0.00000 0.50000 1.00000
O6 O 0.25000 0.00000 0.50000 1.00000
O7 O 0.50000 0.75000 0.00000 1.00000
O8 O 0.50000 0.25000 0.00000 1.00000
