导航

HEAS Data Platform · 材料科学计算数据库

B5C

Alexandria ALEX

Alex-ID: agm006149368 · 空间群: Cm (#8)

基础信息

化学式
B5C
Alex-ID
agm006149368
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
88.18
ų
晶胞参数 a
4.5922
Å
晶胞参数 b
4.5922
Å
晶胞参数 c
4.9441
Å
α 角
96.58
°
β 角
96.58
°
γ 角
119.70
°

组成

元素组成(原子分数)
组成信息
化学式
B5C
B
10.00 · 83.3%
C
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3833
eV/atom
形成能
0.2943
eV/atom
校正后总能量
-81.6909
eV
原始总能量
-81.6909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1345
eV
费米能级态密度
2.0478
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_788_spg8

分解产物

B13C2 B4C

计算时间

2023-08-18 11:05:35.579230

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: agm006149368).

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 agm006149368
data_agm006149368
_cell_length_a     4.59225
_cell_length_b     4.59221
_cell_length_c     4.94405
_cell_angle_alpha  96.58322
_cell_angle_beta   96.58165
_cell_angle_gamma  119.69984
_cell_volume       88.17588
_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 0.16952 0.85313 0.53510 1.00000
  B2 B 0.06232 0.63218 0.13534 1.00000
  B3 B 0.51979 0.50284 0.53510 1.00000
  B4 B 0.29884 0.39563 0.13533 1.00000
  B5 B 0.48556 0.81887 0.07789 1.00000
  B6 B 0.14379 0.47712 0.43337 1.00000
  B7 B 0.80196 0.13529 0.52901 1.00000
  B8 B 0.84590 0.17925 0.16294 1.00000
  B9 B 0.57549 0.29443 0.96640 1.00000
  B10 B 0.96102 0.90878 0.96639 1.00000
  C1 C 0.52340 0.19574 0.63657 1.00000
  C2 C 0.86240 0.85674 0.63657 1.00000
获取直接链接