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Si2HN6

Alexandria ALEX

Alex-ID: agm097598952 · 空间群: P1 (#1)

基础信息

化学式
Si2HN6
Alex-ID
agm097598952
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
84.76
ų
晶胞参数 a
3.0098
Å
晶胞参数 b
4.6758
Å
晶胞参数 c
6.5323
Å
α 角
81.45
°
β 角
69.46
°
γ 角
91.96
°

组成

元素组成(原子分数)
组成信息
化学式
Si2HN6
Si
2.00 · 22.2%
H
1.00 · 11.1%
N
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.5465
eV/atom
形成能
-0.2277
eV/atom
校正后总能量
-63.8501
eV
原始总能量
-63.8501
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.4842
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_5479_spg2

分解产物

Si2HN3 N2

计算时间

2025-04-29 23:38:56

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: agm097598952).

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 agm097598952
data_agm097598952
_cell_length_a     3.00979
_cell_length_b     4.67582
_cell_length_c     6.53234
_cell_angle_alpha  81.44509
_cell_angle_beta   69.46040
_cell_angle_gamma  91.96191
_cell_volume       84.75772
_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 0.81911 0.88642 0.97358 1.00000
  Si2 Si 0.61727 0.29427 0.61692 1.00000
  H1 H 0.43178 0.78653 0.38290 1.00000
  N1 N 0.76452 0.49695 0.04571 1.00000
  N2 N 0.79802 0.16769 0.32983 1.00000
  N3 N 0.89847 0.44700 0.20953 1.00000
  N4 N 0.14217 0.45854 0.59577 1.00000
  N5 N 0.60076 0.96653 0.25559 1.00000
  N6 N 0.42791 0.99606 0.84016 1.00000
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