导航

HEAS Data Platform · 材料科学计算数据库

B5C

Alexandria ALEX

Alex-ID: agm006147906 · 空间群: C2/m (#12)

基础信息

化学式
B5C
Alex-ID
agm006147906
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
82.25
ų
晶胞参数 a
6.4071
Å
晶胞参数 b
8.2547
Å
晶胞参数 c
8.2547
Å
α 角
163.41
°
β 角
138.34
°
γ 角
46.09
°

组成

元素组成(原子分数)
组成信息
化学式
B5C
B
10.00 · 83.3%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.5399
eV/atom
形成能
0.4509
eV/atom
校正后总能量
-79.8110
eV
原始总能量
-79.8110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0498
eV
费米能级态密度
1.7471
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_760_spg8

分解产物

B13C2 B4C

计算时间

2023-08-18 11:20:20.255319

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: agm006147906).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006147906
data_agm006147906
_cell_length_a     6.40715
_cell_length_b     8.25472
_cell_length_c     8.25472
_cell_angle_alpha  163.41437
_cell_angle_beta   138.34205
_cell_angle_gamma  46.09037
_cell_volume       82.24891
_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 0.95930 0.33722 0.62208 1.00000
  B2 B 0.54381 0.27482 0.26898 1.00000
  B3 B 0.58119 0.18351 0.39768 1.00000
  B4 B 0.16570 0.12111 0.04459 1.00000
  B5 B 0.62846 0.95405 0.67441 1.00000
  B6 B 0.43284 0.82004 0.61280 1.00000
  B7 B 0.06292 0.78389 0.27903 1.00000
  B8 B 0.06208 0.67444 0.38763 1.00000
  B9 B 0.69216 0.63829 0.05387 1.00000
  B10 B 0.49654 0.50429 0.99225 1.00000
  C1 C 0.02622 0.99686 0.02936 1.00000
  C2 C 0.09878 0.46147 0.63731 1.00000
获取直接链接