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Li8SN2

Alexandria ALEX

Alex-ID: agm003535547 · 空间群: C2/m (#12)

基础信息

化学式
Li8SN2
Alex-ID
agm003535547
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
120.49
ų
晶胞参数 a
3.8516
Å
晶胞参数 b
5.8776
Å
晶胞参数 c
5.8776
Å
α 角
113.40
°
β 角
95.12
°
γ 角
95.12
°

组成

元素组成(原子分数)
组成信息
化学式
Li8SN2
Li
8.00 · 72.7%
S
1.00 · 9.1%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-0.7404
eV/atom
校正后总能量
-43.4875
eV
原始总能量
-42.8240
eV

电子结构

间接带隙
1.5129
eV
直接带隙
1.7949
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_543_spg12

分解产物

Li3N Li2S

计算时间

2022-03-15 18:20:47.929349

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: agm003535547).

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 agm003535547
data_agm003535547
_cell_length_a     3.85155
_cell_length_b     5.87763
_cell_length_c     5.87763
_cell_angle_alpha  113.40009
_cell_angle_beta   95.11723
_cell_angle_gamma  95.11723
_cell_volume       120.49206
_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
  Li1 Li 0.94760 0.95883 0.66602 1.00000
  Li2 Li 0.94760 0.66602 0.95883 1.00000
  Li3 Li 0.25572 0.60760 0.60760 1.00000
  Li4 Li 0.50000 0.73619 0.26381 1.00000
  Li5 Li 0.50000 0.26381 0.73619 1.00000
  Li6 Li 0.74428 0.39240 0.39240 1.00000
  Li7 Li 0.05240 0.33398 0.04117 1.00000
  Li8 Li 0.05240 0.04117 0.33398 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.32395 0.67605 1.00000
  N2 N 0.00000 0.67605 0.32395 1.00000
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