导航

HEAS Data Platform · 材料科学计算数据库

BC

Alexandria ALEX

Alex-ID: agm006147707 · 空间群: Cm (#8)

基础信息

化学式
BC
Alex-ID
agm006147707
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
82.44
ų
晶胞参数 a
7.1936
Å
晶胞参数 b
7.3674
Å
晶胞参数 c
7.3674
Å
α 角
158.97
°
β 角
143.86
°
γ 角
42.32
°

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
0.4486
eV/atom
形成能
0.3848
eV/atom
校正后总能量
-90.7899
eV
原始总能量
-90.7899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3613
eV
费米能级态密度
1.3474
总磁矩
0.0000
μB

其他信息

原型 ID

AB_3533_spg8

分解产物

B4C C

计算时间

2023-08-18 12:23:21.328346

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: agm006147707).

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 agm006147707
data_agm006147707
_cell_length_a     7.19355
_cell_length_b     7.36740
_cell_length_c     7.36740
_cell_angle_alpha  158.97014
_cell_angle_beta   143.86005
_cell_angle_gamma  42.32283
_cell_volume       82.44291
_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 0.96097 0.33849 0.62248 1.00000
  B2 B 0.53072 0.29133 0.23939 1.00000
  B3 B 0.51788 0.14723 0.37065 1.00000
  B4 B 0.97987 0.97362 0.00625 1.00000
  B5 B 0.14913 0.79011 0.35902 1.00000
  B6 B 0.01095 0.65622 0.35473 1.00000
  C1 C 0.20545 0.17739 0.02806 1.00000
  C2 C 0.61698 0.95954 0.65744 1.00000
  C3 C 0.51466 0.84880 0.66586 1.00000
  C4 C 0.63175 0.61321 0.01854 1.00000
  C5 C 0.50002 0.49616 0.00385 1.00000
  C6 C 0.13162 0.45789 0.67373 1.00000
获取直接链接