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Si6B6CSe

Alexandria ALEX

Alex-ID: agm006242522 · 空间群: Pm-3 (#200)

Alexandria Database API

基础信息

化学式
Si6B6CSe
Alex-ID
agm006242522
元素数
4
位点数
14
空间群
Pm-3 (#200)
晶系
cubic
体积
191.96
ų
晶胞参数 a
5.7686
Å
晶胞参数 b
5.7686
Å
晶胞参数 c
5.7686
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Si6B6CSe
Si
6.00 · 42.9%
B
6.00 · 42.9%
C
1.00 · 7.1%
Se
1.00 · 7.1%

能量与稳定性

凸包上方能量
1.1788
eV/atom
形成能
1.0769
eV/atom
校正后总能量
-70.2404
eV
原始总能量
-70.2404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
8.9150
总磁矩
0.7684
μB

其他信息

原型 ID

ABC6D6_47_spg148

分解产物

SiB3 SiC Si SiSe2

计算时间

2023-12-20 02:39:04

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: agm006242522).

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 agm006242522
data_agm006242522
_cell_length_a     5.76862
_cell_length_b     5.76862
_cell_length_c     5.76862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.96267
_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
  Si1 Si 0.24733 0.00000 0.50000 1.00000
  Si2 Si 0.75267 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.24733 1.00000
  Si4 Si 0.00000 0.50000 0.75267 1.00000
  Si5 Si 0.50000 0.24733 0.00000 1.00000
  Si6 Si 0.50000 0.75267 0.00000 1.00000
  B1 B 0.25284 0.50000 0.00000 1.00000
  B2 B 0.74716 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.25284 1.00000
  B4 B 0.50000 0.00000 0.74716 1.00000
  B5 B 0.00000 0.25284 0.50000 1.00000
  B6 B 0.00000 0.74716 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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