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BC4

Alexandria ALEX

Alex-ID: agm006147293 · 空间群: P-1 (#2)

基础信息

化学式
BC4
Alex-ID
agm006147293
元素数
2
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
61.73
ų
晶胞参数 a
4.5170
Å
晶胞参数 b
4.4789
Å
晶胞参数 c
4.4728
Å
α 角
98.60
°
β 角
100.23
°
γ 角
131.86
°

组成

元素组成(原子分数)
组成信息
化学式
BC4
B
2.00 · 20.0%
C
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.3324
eV/atom
形成能
0.3069
eV/atom
校正后总能量
-84.0768
eV
原始总能量
-84.0768
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.8515
eV
费米能级态密度
0.5693
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_835_spg88

分解产物

B4C C

计算时间

2023-08-18 12:08:21.234853

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: agm006147293).

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 agm006147293
data_agm006147293
_cell_length_a     4.51700
_cell_length_b     4.47891
_cell_length_c     4.47277
_cell_angle_alpha  98.59597
_cell_angle_beta   100.22731
_cell_angle_gamma  131.85976
_cell_volume       61.73317
_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 0.18690 0.57398 0.84654 1.00000
  B2 B 0.26310 0.77602 0.45346 1.00000
  C1 C 0.40203 0.20886 0.60995 1.00000
  C2 C 0.44940 0.34761 0.29512 1.00000
  C3 C 0.61197 0.79615 0.40132 1.00000
  C4 C 0.66327 0.96203 0.09951 1.00000
  C5 C 0.78673 0.38797 0.20049 1.00000
  C6 C 0.83803 0.55385 0.89868 1.00000
  C7 C 0.00060 0.00239 0.00488 1.00000
  C8 C 0.04797 0.14114 0.69005 1.00000
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