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LiNb2Te4Cl10O

Alexandria ALEX

Alex-ID: agm005283334 · 空间群: P1 (#1)

基础信息

化学式
LiNb2Te4Cl10O
Alex-ID
agm005283334
元素数
5
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
584.47
ų
晶胞参数 a
6.9779
Å
晶胞参数 b
9.0373
Å
晶胞参数 c
9.8306
Å
α 角
100.89
°
β 角
88.67
°
γ 角
106.15
°

组成

元素组成(原子分数)
组成信息
化学式
LiNb2Te4Cl10O
Li
1.00 · 5.6%
Nb
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0397
eV/atom
形成能
-1.4395
eV/atom
校正后总能量
-78.0271
eV
原始总能量
-77.3248
eV

电子结构

间接带隙
0.0779
eV
直接带隙
0.0930
eV
费米能级态密度
7.0395
总磁矩
1.1508
μB

其他信息

原型 ID

ABC2D4E10_33_spg1

分解产物

NbCl3O NbCl5 Nb2Te4Cl10O LiCl Te

计算时间

2023-05-07 17:53:54.168410

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: agm005283334).

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 agm005283334
data_agm005283334
_cell_length_a     6.97792
_cell_length_b     9.03729
_cell_length_c     9.83062
_cell_angle_alpha  100.89030
_cell_angle_beta   88.66661
_cell_angle_gamma  106.14924
_cell_volume       584.46537
_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 0.08602 0.72551 0.36607 1.00000
  Nb1 Nb 0.47404 0.61911 0.37236 1.00000
  Nb2 Nb 0.53594 0.36280 0.63585 1.00000
  Te1 Te 0.83794 0.92148 0.82309 1.00000
  Te2 Te 0.94291 0.19741 0.01443 1.00000
  Te3 Te 0.07598 0.80157 0.96440 1.00000
  Te4 Te 0.18642 0.07930 0.15304 1.00000
  Cl1 Cl 0.57734 0.21165 0.80025 1.00000
  Cl2 Cl 0.58400 0.48927 0.16903 1.00000
  Cl3 Cl 0.21238 0.20641 0.56897 1.00000
  Cl4 Cl 0.86785 0.54842 0.69171 1.00000
  Cl5 Cl 0.41108 0.53498 0.80148 1.00000
  Cl6 Cl 0.67946 0.21865 0.45974 1.00000
  Cl7 Cl 0.12756 0.45840 0.31500 1.00000
  Cl8 Cl 0.33911 0.78666 0.54900 1.00000
  Cl9 Cl 0.79612 0.81530 0.40950 1.00000
  Cl10 Cl 0.36244 0.79536 0.21444 1.00000
  O1 O 0.51454 0.49916 0.49165 1.00000
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