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BC

Alexandria ALEX

Alex-ID: agm006148444 · 空间群: P-1 (#2)

基础信息

化学式
BC
Alex-ID
agm006148444
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
81.74
ų
晶胞参数 a
6.0877
Å
晶胞参数 b
6.2218
Å
晶胞参数 c
3.7174
Å
α 角
86.19
°
β 角
91.49
°
γ 角
144.37
°

组成

元素组成(原子分数)
组成信息
化学式
BC
B
6.00 · 50.0%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4464
eV/atom
形成能
0.3826
eV/atom
校正后总能量
-90.8165
eV
原始总能量
-90.8165
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0994
eV
费米能级态密度
2.3066
总磁矩
0.0000
μB

其他信息

原型 ID

AB_3549_spg2

分解产物

B4C C

计算时间

2023-08-18 12:28:25.543638

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: agm006148444).

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 agm006148444
data_agm006148444
_cell_length_a     6.08773
_cell_length_b     6.22178
_cell_length_c     3.71736
_cell_angle_alpha  86.19321
_cell_angle_beta   91.48721
_cell_angle_gamma  144.37399
_cell_volume       81.73928
_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 0.85640 0.66476 0.21634 1.00000
  B2 B 0.50291 0.54507 0.51765 1.00000
  B3 B 0.16376 0.28827 0.23235 1.00000
  B4 B 0.35394 0.70681 0.99700 1.00000
  B5 B 0.81026 0.16858 0.53366 1.00000
  B6 B 0.31272 0.12653 0.75300 1.00000
  C1 C 0.17187 0.82642 0.50745 1.00000
  C2 C 0.99143 0.49796 0.75429 1.00000
  C3 C 0.49480 0.00691 0.24255 1.00000
  C4 C 0.67523 0.33538 0.99571 1.00000
  C5 C 0.98535 0.99038 0.99132 1.00000
  C6 C 0.68132 0.84295 0.75868 1.00000
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