导航

HEAS Data Platform · 材料科学计算数据库

Si(BPt3)2

Alexandria ALEX

Alex-ID: agm005708607 · 空间群: C2/c (#15)

基础信息

化学式
Si(BPt3)2
Alex-ID
agm005708607
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
270.44
ų
晶胞参数 a
5.9418
Å
晶胞参数 b
7.9365
Å
晶胞参数 c
7.9365
Å
α 角
55.03
°
β 角
65.27
°
γ 角
65.27
°

组成

元素组成(原子分数)
组成信息
化学式
Si(BPt3)2
Si
2.00 · 11.1%
B
4.00 · 22.2%
Pt
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1689
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-114.5603
eV
原始总能量
-114.5603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
6.9758
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1822_spg15

分解产物

BPt2 SiPt2

计算时间

2023-07-06 11:48:20.364938

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: agm005708607).

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 agm005708607
data_agm005708607
_cell_length_a     5.94184
_cell_length_b     7.93654
_cell_length_c     7.93654
_cell_angle_alpha  55.02841
_cell_angle_beta   65.27324
_cell_angle_gamma  65.27324
_cell_volume       270.43659
_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 0.25000 0.19780 0.80220 1.00000
  Si2 Si 0.75000 0.80220 0.19780 1.00000
  B1 B 0.25162 0.60452 0.86636 1.00000
  B2 B 0.24838 0.13364 0.39548 1.00000
  B3 B 0.74838 0.39548 0.13364 1.00000
  B4 B 0.75162 0.86636 0.60452 1.00000
  Pt1 Pt 0.46110 0.80850 0.56905 1.00000
  Pt2 Pt 0.03890 0.43095 0.19150 1.00000
  Pt3 Pt 0.53890 0.19150 0.43095 1.00000
  Pt4 Pt 0.96110 0.56905 0.80850 1.00000
  Pt5 Pt 0.00111 0.76080 0.38664 1.00000
  Pt6 Pt 0.49889 0.61336 0.23920 1.00000
  Pt7 Pt 0.99889 0.23920 0.61336 1.00000
  Pt8 Pt 0.50111 0.38664 0.76080 1.00000
  Pt9 Pt 0.17495 0.82749 0.95882 1.00000
  Pt10 Pt 0.32505 0.04118 0.17251 1.00000
  Pt11 Pt 0.82505 0.17251 0.04118 1.00000
  Pt12 Pt 0.67495 0.95882 0.82749 1.00000
获取直接链接