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LiCeSi2

Alexandria ALEX

Alex-ID: agm005678906 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
LiCeSi2
Alex-ID
agm005678906
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
309.65
ų
晶胞参数 a
4.1692
Å
晶胞参数 b
6.7984
Å
晶胞参数 c
10.9250
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiCeSi2
Li
4.00 · 25.0%
Ce
4.00 · 25.0%
Si
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-0.5421
eV/atom
校正后总能量
-83.4481
eV
原始总能量
-83.4481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
23.3295
总磁矩
3.5540
μB

其他信息

原型 ID

ABC2_588_spg62

分解产物

LiCeSi2

计算时间

2023-07-12 05:40:45.106216

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: agm005678906).

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 agm005678906
data_agm005678906
_cell_length_a     4.16916
_cell_length_b     6.79837
_cell_length_c     10.92500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.65271
_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 0.75000 0.36824 0.05681 1.00000
  Li2 Li 0.25000 0.63176 0.94319 1.00000
  Li3 Li 0.75000 0.86824 0.44319 1.00000
  Li4 Li 0.25000 0.13176 0.55681 1.00000
  Ce1 Ce 0.75000 0.35654 0.34790 1.00000
  Ce2 Ce 0.25000 0.64346 0.65210 1.00000
  Ce3 Ce 0.75000 0.85654 0.15210 1.00000
  Ce4 Ce 0.25000 0.14346 0.84790 1.00000
  Si1 Si 0.25000 0.03128 0.33398 1.00000
  Si2 Si 0.75000 0.96872 0.66602 1.00000
  Si3 Si 0.25000 0.53128 0.16602 1.00000
  Si4 Si 0.75000 0.46872 0.83398 1.00000
  Si5 Si 0.25000 0.18306 0.13860 1.00000
  Si6 Si 0.75000 0.81694 0.86140 1.00000
  Si7 Si 0.25000 0.68306 0.36140 1.00000
  Si8 Si 0.75000 0.31694 0.63860 1.00000
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