导航

HEAS Data Platform · 材料科学计算数据库

BC

Alexandria ALEX

Alex-ID: agm006147690 · 空间群: Cm (#8)

基础信息

化学式
BC
Alex-ID
agm006147690
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
86.98
ų
晶胞参数 a
7.1662
Å
晶胞参数 b
8.7706
Å
晶胞参数 c
8.7706
Å
α 角
162.87
°
β 角
147.41
°
γ 角
37.98
°

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
0.4134
eV/atom
形成能
0.3497
eV/atom
校正后总能量
-91.2117
eV
原始总能量
-91.2117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0891
eV
费米能级态密度
1.3029
总磁矩
0.0000
μB

其他信息

原型 ID

AB_3532_spg8

分解产物

B4C C

计算时间

2023-08-18 12:53:50.180997

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: agm006147690).

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 agm006147690
data_agm006147690
_cell_length_a     7.16624
_cell_length_b     8.77056
_cell_length_c     8.77056
_cell_angle_alpha  162.86594
_cell_angle_beta   147.40931
_cell_angle_gamma  37.98033
_cell_volume       86.97618
_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 0.53106 0.28045 0.25061 1.00000
  B2 B 0.59527 0.14033 0.45494 1.00000
  B3 B 0.91431 0.96365 0.95066 1.00000
  B4 B 0.53391 0.95490 0.57901 1.00000
  B5 B 0.38478 0.82651 0.55828 1.00000
  B6 B 0.11282 0.64803 0.46479 1.00000
  C1 C 0.95105 0.34933 0.60172 1.00000
  C2 C 0.32645 0.16450 0.16195 1.00000
  C3 C 0.11234 0.84367 0.26867 1.00000
  C4 C 0.72109 0.61544 0.10565 1.00000
  C5 C 0.48159 0.50466 0.97693 1.00000
  C6 C 0.08533 0.45853 0.62680 1.00000
获取直接链接