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LiCe4In15

Alexandria ALEX

Alex-ID: agm055643530 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LiCe4In15
Alex-ID
agm055643530
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
511.51
ų
晶胞参数 a
4.6845
Å
晶胞参数 b
4.6845
Å
晶胞参数 c
23.3093
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
LiCe4In15
Li
1.00 · 5.0%
Ce
4.00 · 20.0%
In
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.3241
eV/atom
校正后总能量
-73.6757
eV
原始总能量
-73.6757
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
27.3946
总磁矩
3.0320
μB

其他信息

原型 ID

AB4C15_2_spg123

分解产物

CeIn3 In LiIn

计算时间

2025-03-05 06:07:04

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: agm055643530).

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 agm055643530
data_agm055643530
_cell_length_a     4.68448
_cell_length_b     4.68448
_cell_length_c     23.30935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       511.50911
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.19435 1.00000
  Ce2 Ce 0.50000 0.50000 0.39815 1.00000
  Ce3 Ce 0.50000 0.50000 0.60185 1.00000
  Ce4 Ce 0.50000 0.50000 0.80565 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.19827 1.00000
  In3 In 0.00000 0.00000 0.39867 1.00000
  In4 In 0.00000 0.00000 0.60133 1.00000
  In5 In 0.00000 0.00000 0.80173 1.00000
  In6 In 0.00000 0.50000 0.09187 1.00000
  In7 In 0.00000 0.50000 0.29655 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.00000 0.50000 0.70345 1.00000
  In10 In 0.00000 0.50000 0.90813 1.00000
  In11 In 0.50000 0.00000 0.09187 1.00000
  In12 In 0.50000 0.00000 0.29655 1.00000
  In13 In 0.50000 0.00000 0.50000 1.00000
  In14 In 0.50000 0.00000 0.70345 1.00000
  In15 In 0.50000 0.00000 0.90813 1.00000
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