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BC

Alexandria ALEX

Alex-ID: agm006148604 · 空间群: P1 (#1)

基础信息

化学式
BC
Alex-ID
agm006148604
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
80.26
ų
晶胞参数 a
4.5724
Å
晶胞参数 b
4.5121
Å
晶胞参数 c
5.4524
Å
α 角
107.37
°
β 角
110.77
°
γ 角
50.07
°

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
0.4669
eV/atom
形成能
0.4031
eV/atom
校正后总能量
-90.5702
eV
原始总能量
-90.5702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5606
eV
费米能级态密度
1.7013
总磁矩
0.0000
μB

其他信息

原型 ID

AB_3552_spg2

分解产物

B4C C

计算时间

2023-08-18 12:32:48.857346

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: agm006148604).

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 agm006148604
data_agm006148604
_cell_length_a     4.57237
_cell_length_b     4.51214
_cell_length_c     5.45236
_cell_angle_alpha  107.36931
_cell_angle_beta   110.77119
_cell_angle_gamma  50.07315
_cell_volume       80.26129
_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 0.95369 0.04196 0.96495 1.00000
  B2 B 0.35154 0.66404 0.30810 1.00000
  B3 B 0.77109 0.64783 0.33843 1.00000
  B4 B 0.81083 0.45441 0.58380 1.00000
  B5 B 0.02396 0.92045 0.50219 1.00000
  B6 B 0.29526 0.35547 0.63566 1.00000
  C1 C 0.34355 0.31627 0.13374 1.00000
  C2 C 0.55950 0.15661 0.41282 1.00000
  C3 C 0.24817 0.75693 0.78320 1.00000
  C4 C 0.56553 0.08265 0.91442 1.00000
  C5 C 0.64135 0.67965 0.84341 1.00000
  C6 C 0.93553 0.42374 0.07928 1.00000
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