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BC2

Alexandria ALEX

Alex-ID: agm006149142 · 空间群: P1 (#1)

基础信息

化学式
BC2
Alex-ID
agm006149142
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
77.08
ų
晶胞参数 a
4.6079
Å
晶胞参数 b
4.5542
Å
晶胞参数 c
4.4919
Å
α 角
98.41
°
β 角
100.38
°
γ 角
120.08
°

组成

元素组成(原子分数)
组成信息
化学式
BC2
B
4.00 · 33.3%
C
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4241
eV/atom
形成能
0.3816
eV/atom
校正后总能量
-95.9216
eV
原始总能量
-95.9216
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1093
eV
费米能级态密度
1.5340
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_3632_spg8

分解产物

B4C C

计算时间

2023-08-18 11:59:05.343353

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: agm006149142).

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 agm006149142
data_agm006149142
_cell_length_a     4.60792
_cell_length_b     4.55423
_cell_length_c     4.49189
_cell_angle_alpha  98.41153
_cell_angle_beta   100.37597
_cell_angle_gamma  120.07613
_cell_volume       77.07877
_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 0.18851 0.84854 0.55103 1.00000
  B2 B 0.01332 0.70124 0.10452 1.00000
  B3 B 0.37010 0.33298 0.13408 1.00000
  B4 B 0.33955 0.70950 0.97777 1.00000
  C1 C 0.50752 0.50455 0.50550 1.00000
  C2 C 0.21177 0.51602 0.61828 1.00000
  C3 C 0.83824 0.16815 0.49682 1.00000
  C4 C 0.71829 0.05391 0.13001 1.00000
  C5 C 0.65987 0.31861 0.99458 1.00000
  C6 C 0.56165 0.22085 0.62182 1.00000
  C7 C 0.97972 0.00043 0.99098 1.00000
  C8 C 0.86147 0.87522 0.62462 1.00000
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