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Si(BW3)2

Alexandria ALEX

Alex-ID: agm005798569 · 空间群: Immm (#71)

基础信息

化学式
Si(BW3)2
Alex-ID
agm005798569
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
240.10
ų
晶胞参数 a
6.8066
Å
晶胞参数 b
6.8066
Å
晶胞参数 c
6.8066
Å
α 角
102.73
°
β 角
111.49
°
γ 角
114.41
°

组成

元素组成(原子分数)
组成信息
化学式
Si(BW3)2
Si
2.00 · 11.1%
B
4.00 · 22.2%
W
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1437
eV/atom
形成能
-0.0968
eV/atom
校正后总能量
-194.7363
eV
原始总能量
-194.7363
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
11.1343
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

SiB2W5 W

计算时间

2023-07-06 11:18:12.937386

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: agm005798569).

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 agm005798569
data_agm005798569
_cell_length_a     6.80657
_cell_length_b     6.80657
_cell_length_c     6.80657
_cell_angle_alpha  102.73001
_cell_angle_beta   111.49087
_cell_angle_gamma  114.41167
_cell_volume       240.09548
_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 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38543 0.88543 1.00000
  B2 B 0.50000 0.61457 0.11457 1.00000
  B3 B 0.63486 0.00000 0.63486 1.00000
  B4 B 0.36514 1.00000 0.36514 1.00000
  W1 W 0.52037 0.71094 0.80942 1.00000
  W2 W 0.47963 0.28906 0.19058 1.00000
  W3 W 0.09848 0.28906 0.80942 1.00000
  W4 W 0.90152 0.71094 0.19058 1.00000
  W5 W 0.79362 0.75584 0.54946 1.00000
  W6 W 0.20638 0.24416 0.45054 1.00000
  W7 W 0.20638 0.75584 0.96222 1.00000
  W8 W 0.79362 0.24416 0.03778 1.00000
  W9 W 0.69903 0.37574 0.67670 1.00000
  W10 W 0.30097 0.62426 0.32330 1.00000
  W11 W 0.30097 0.97767 0.67670 1.00000
  W12 W 0.69903 0.02233 0.32330 1.00000
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