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BC5

Alexandria ALEX

Alex-ID: agm005287640 · 空间群: P-1 (#2)

基础信息

化学式
BC5
Alex-ID
agm005287640
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
135.76
ų
晶胞参数 a
7.7671
Å
晶胞参数 b
5.1603
Å
晶胞参数 c
3.7215
Å
α 角
111.13
°
β 角
96.19
°
γ 角
97.98
°

组成

元素组成(原子分数)
组成信息
化学式
BC5
B
2.00 · 16.7%
C
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.3534
eV/atom
形成能
0.3322
eV/atom
校正后总能量
-101.6075
eV
原始总能量
-101.6075
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0576
eV
费米能级态密度
0.1719
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_583_spg2

分解产物

B4C C

计算时间

2023-04-21 13:09:25.747584

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: agm005287640).

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 agm005287640
data_agm005287640
_cell_length_a     7.76713
_cell_length_b     5.16030
_cell_length_c     3.72146
_cell_angle_alpha  111.12750
_cell_angle_beta   96.19292
_cell_angle_gamma  97.98215
_cell_volume       135.75582
_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 0.25100 0.82585 0.59013 1.00000
  B2 B 0.74900 0.17415 0.40987 1.00000
  C1 C 0.74920 0.67519 0.96780 1.00000
  C2 C 0.25080 0.32481 0.03220 1.00000
  C3 C 0.25076 0.32478 0.64676 1.00000
  C4 C 0.74924 0.67522 0.35324 1.00000
  C5 C 0.74917 0.96913 0.62369 1.00000
  C6 C 0.25083 0.03087 0.37631 1.00000
  C7 C 0.74915 0.49164 0.56873 1.00000
  C8 C 0.25085 0.50836 0.43127 1.00000
  C9 C 0.25083 0.03087 0.00898 1.00000
  C10 C 0.74917 0.96913 0.99102 1.00000
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