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Li(NbCl3)2

Alexandria ALEX

Alex-ID: agm005690324 · 空间群: C2/m (#12)

基础信息

化学式
Li(NbCl3)2
Alex-ID
agm005690324
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
221.68
ų
晶胞参数 a
3.3864
Å
晶胞参数 b
7.4194
Å
晶胞参数 c
10.8020
Å
α 角
122.00
°
β 角
90.00
°
γ 角
103.19
°

组成

元素组成(原子分数)
组成信息
化学式
Li(NbCl3)2
Li
1.00 · 11.1%
Nb
2.00 · 22.2%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0294
eV/atom
形成能
-1.7640
eV/atom
校正后总能量
-45.4523
eV
原始总能量
-45.4523
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
2.0016
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1739_spg12

分解产物

LiNb6Cl19 LiNb3Cl8 LiCl

计算时间

2023-07-08 13:35:59.440365

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: agm005690324).

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 agm005690324
data_agm005690324
_cell_length_a     3.38642
_cell_length_b     7.41942
_cell_length_c     10.80199
_cell_angle_alpha  121.99891
_cell_angle_beta   90.00001
_cell_angle_gamma  103.19190
_cell_volume       221.67500
_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 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.68927 0.37854 0.87320 1.00000
  Nb2 Nb 0.31073 0.62146 0.12680 1.00000
  Cl1 Cl 0.03078 0.06156 0.77058 1.00000
  Cl2 Cl 0.66823 0.33645 0.08820 1.00000
  Cl3 Cl 0.33177 0.66355 0.91180 1.00000
  Cl4 Cl 0.64717 0.29434 0.61339 1.00000
  Cl5 Cl 0.35283 0.70566 0.38661 1.00000
  Cl6 Cl 0.96922 0.93844 0.22942 1.00000
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