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LiCe6N8

Alexandria ALEX

Alex-ID: agm072967396 · 空间群: R-3 (#148)

基础信息

化学式
LiCe6N8
Alex-ID
agm072967396
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
291.69
ų
晶胞参数 a
6.8119
Å
晶胞参数 b
6.8119
Å
晶胞参数 c
6.8119
Å
α 角
102.03
°
β 角
102.03
°
γ 角
102.03
°

组成

元素组成(原子分数)
组成信息
化学式
LiCe6N8
Li
1.00 · 6.7%
Ce
6.00 · 40.0%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1470
eV/atom
形成能
-1.3834
eV/atom
校正后总能量
-121.8882
eV
原始总能量
-121.8882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0859
eV
费米能级态密度
7.2165
总磁矩
0.5395
μB

其他信息

原型 ID

AB6C8_104_spg148

分解产物

Ce3N4 Li2CeN2 CeN

计算时间

2024-10-06 16:56:43.546054

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: agm072967396).

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 agm072967396
data_agm072967396
_cell_length_a     6.81190
_cell_length_b     6.81190
_cell_length_c     6.81190
_cell_angle_alpha  102.02820
_cell_angle_beta   102.02820
_cell_angle_gamma  102.02820
_cell_volume       291.69321
_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 0.00000 1.00000
  Ce1 Ce 0.53981 0.32227 0.15442 1.00000
  Ce2 Ce 0.15442 0.53981 0.32227 1.00000
  Ce3 Ce 0.32227 0.15442 0.53981 1.00000
  Ce4 Ce 0.46019 0.67773 0.84558 1.00000
  Ce5 Ce 0.84558 0.46019 0.67773 1.00000
  Ce6 Ce 0.67773 0.84558 0.46019 1.00000
  N1 N 0.22056 0.22056 0.22056 1.00000
  N2 N 0.77944 0.77944 0.77944 1.00000
  N3 N 0.17170 0.43595 0.62356 1.00000
  N4 N 0.62356 0.17170 0.43595 1.00000
  N5 N 0.43595 0.62356 0.17170 1.00000
  N6 N 0.82830 0.56405 0.37644 1.00000
  N7 N 0.37644 0.82830 0.56405 1.00000
  N8 N 0.56405 0.37644 0.82830 1.00000
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