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B5C7

Alexandria ALEX

Alex-ID: agm006147991 · 空间群: Pm (#6)

基础信息

化学式
B5C7
Alex-ID
agm006147991
元素数
2
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
80.92
ų
晶胞参数 a
2.5728
Å
晶胞参数 b
4.7723
Å
晶胞参数 c
6.5946
Å
α 角
92.12
°
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
B5C7
B
5.00 · 41.7%
C
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.4273
eV/atom
形成能
0.3742
eV/atom
校正后总能量
-93.4638
eV
原始总能量
-93.4638
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
2.2506
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_166_spg6

分解产物

B4C C

计算时间

2023-08-18 10:39:07.906321

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: agm006147991).

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 agm006147991
data_agm006147991
_cell_length_a     2.57285
_cell_length_b     4.77235
_cell_length_c     6.59455
_cell_angle_alpha  92.11986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.91590
_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 0.81181 0.34875 1.00000
  B2 B 0.50000 0.57149 0.03854 1.00000
  B3 B 0.50000 0.09790 0.87845 1.00000
  B4 B 0.00000 0.64900 0.67783 1.00000
  B5 B 0.00000 0.03622 0.22869 1.00000
  C1 C 0.50000 0.48032 0.26318 1.00000
  C2 C 0.00000 0.32430 0.57699 1.00000
  C3 C 0.00000 0.34269 0.34027 1.00000
  C4 C 0.00000 0.99776 0.98857 1.00000
  C5 C 0.00000 0.67509 0.92516 1.00000
  C6 C 0.50000 0.17147 0.64718 1.00000
  C7 C 0.50000 0.84196 0.58638 1.00000
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