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LiNbSi2

Alexandria ALEX

Alex-ID: agm005688945 · 空间群: P2/c (#13)

基础信息

化学式
LiNbSi2
Alex-ID
agm005688945
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
253.05
ų
晶胞参数 a
5.2146
Å
晶胞参数 b
5.1519
Å
晶胞参数 c
9.7793
Å
α 角
90.00
°
β 角
105.60
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNbSi2
Li
4.00 · 25.0%
Nb
4.00 · 25.0%
Si
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1853
eV/atom
形成能
-0.2863
eV/atom
校正后总能量
-95.9000
eV
原始总能量
-95.9000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0369
eV
费米能级态密度
8.1792
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7718_spg13

分解产物

Li5Si2 NbSi2 Nb5Si3

计算时间

2023-07-12 05:33:51.103955

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: agm005688945).

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 agm005688945
data_agm005688945
_cell_length_a     5.21459
_cell_length_b     5.15191
_cell_length_c     9.77931
_cell_angle_alpha  89.99999
_cell_angle_beta   105.59646
_cell_angle_gamma  90.00000
_cell_volume       253.04857
_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 0.93611 0.62838 0.64696 1.00000
  Li2 Li 0.06389 0.37162 0.35304 1.00000
  Li3 Li 0.56389 0.62838 0.85304 1.00000
  Li4 Li 0.43611 0.37162 0.14696 1.00000
  Nb1 Nb 0.54719 0.87926 0.35986 1.00000
  Nb2 Nb 0.45281 0.12074 0.64014 1.00000
  Nb3 Nb 0.95281 0.87926 0.14014 1.00000
  Nb4 Nb 0.04719 0.12074 0.85986 1.00000
  Si1 Si 0.90249 0.38026 0.07690 1.00000
  Si2 Si 0.09751 0.61974 0.92310 1.00000
  Si3 Si 0.59751 0.38026 0.42310 1.00000
  Si4 Si 0.40249 0.61974 0.57690 1.00000
  Si5 Si 0.57655 0.12731 0.91608 1.00000
  Si6 Si 0.42345 0.87269 0.08392 1.00000
  Si7 Si 0.92345 0.12731 0.58392 1.00000
  Si8 Si 0.07655 0.87269 0.41608 1.00000
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