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BC3

Alexandria ALEX

Alex-ID: agm006148488 · 空间群: C2 (#5)

基础信息

化学式
BC3
Alex-ID
agm006148488
元素数
2
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
73.95
ų
晶胞参数 a
4.3675
Å
晶胞参数 b
4.3675
Å
晶胞参数 c
5.2395
Å
α 角
107.46
°
β 角
107.46
°
γ 角
51.71
°

组成

元素组成(原子分数)
组成信息
化学式
BC3
B
3.00 · 25.0%
C
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.3653
eV/atom
形成能
0.3335
eV/atom
校正后总能量
-99.0458
eV
原始总能量
-99.0458
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
1.4803
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_2085_spg5

分解产物

B4C C

计算时间

2023-08-18 12:05:52.444168

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: agm006148488).

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 agm006148488
data_agm006148488
_cell_length_a     4.36751
_cell_length_b     4.36751
_cell_length_c     5.23946
_cell_angle_alpha  107.46404
_cell_angle_beta   107.46404
_cell_angle_gamma  51.70807
_cell_volume       73.95162
_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 0.18933 0.81067 0.25000 1.00000
  B2 B 0.37508 0.30665 0.16936 1.00000
  B3 B 0.69335 0.62492 0.33064 1.00000
  C1 C 0.99765 0.01365 0.98613 1.00000
  C2 C 0.57051 0.08504 0.42813 1.00000
  C3 C 0.92597 0.40120 0.59368 1.00000
  C4 C 0.98635 0.00235 0.51387 1.00000
  C5 C 0.25529 0.74471 0.75000 1.00000
  C6 C 0.32765 0.33495 0.67045 1.00000
  C7 C 0.59880 0.07403 0.90632 1.00000
  C8 C 0.66505 0.67235 0.82955 1.00000
  C9 C 0.91496 0.42949 0.07187 1.00000
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