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Li12I5N2

Alexandria ALEX

Alex-ID: agm005671491 · 空间群: C2/m (#12)

基础信息

化学式
Li12I5N2
Alex-ID
agm005671491
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
450.67
ų
晶胞参数 a
8.7785
Å
晶胞参数 b
10.5658
Å
晶胞参数 c
10.5658
Å
α 角
41.95
°
β 角
47.34
°
γ 角
47.34
°

组成

元素组成(原子分数)
组成信息
化学式
Li12I5N2
Li
12.00 · 63.2%
I
5.00 · 26.3%
N
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1109
eV/atom
形成能
-0.7304
eV/atom
校正后总能量
-60.4984
eV
原始总能量
-60.4984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1551
eV
费米能级态密度
1.8193
总磁矩
0.9713
μB

其他信息

原型 ID

A2B5C12_427_spg12

分解产物

Li5I2N LiI Li

计算时间

2023-06-25 22:47:27.310377

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: agm005671491).

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 agm005671491
data_agm005671491
_cell_length_a     8.77846
_cell_length_b     10.56582
_cell_length_c     10.56582
_cell_angle_alpha  41.94703
_cell_angle_beta   47.33903
_cell_angle_gamma  47.33902
_cell_volume       450.66810
_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 0.15979 0.92516 0.92516 1.00000
  Li2 Li 0.21258 0.15649 0.55290 1.00000
  Li3 Li 0.21258 0.55290 0.15649 1.00000
  Li4 Li 0.80115 0.18290 0.77873 1.00000
  Li5 Li 0.80115 0.77873 0.18290 1.00000
  Li6 Li 0.85192 0.51601 0.51601 1.00000
  Li7 Li 0.14808 0.48399 0.48399 1.00000
  Li8 Li 0.19885 0.81710 0.22127 1.00000
  Li9 Li 0.19885 0.22127 0.81710 1.00000
  Li10 Li 0.78742 0.84351 0.44710 1.00000
  Li11 Li 0.78742 0.44710 0.84351 1.00000
  Li12 Li 0.84021 0.07484 0.07484 1.00000
  I1 I 0.94440 0.35156 0.35156 1.00000
  I2 I 0.58868 0.27673 0.27673 1.00000
  I3 I 0.50000 0.00000 0.00000 1.00000
  I4 I 0.41132 0.72327 0.72327 1.00000
  I5 I 0.05560 0.64844 0.64844 1.00000
  N1 N 1.00000 0.75072 0.24928 1.00000
  N2 N 0.00000 0.24928 0.75072 1.00000
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