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Na3Li3N2

Alexandria ALEX

Alex-ID: agm005494987 · 空间群: P-4m2 (#115)

基础信息

化学式
Na3Li3N2
Alex-ID
agm005494987
元素数
3
位点数
8
空间群
P-4m2 (#115)
晶系
tetragonal
体积
169.51
ų
晶胞参数 a
3.8025
Å
晶胞参数 b
3.8025
Å
晶胞参数 c
11.7235
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
Na3Li3N2
Na
3.00 · 37.5%
Li
3.00 · 37.5%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6284
eV/atom
形成能
0.3204
eV/atom
校正后总能量
-23.0404
eV
原始总能量
-23.0404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
3.4831
总磁矩
2.2181
μB

其他信息

原型 ID

A2B3C3_104_spg115

分解产物

Li3N LiN Na

计算时间

2023-03-19 00:50:14.995106

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: agm005494987).

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 agm005494987
data_agm005494987
_cell_length_a     3.80246
_cell_length_b     3.80246
_cell_length_c     11.72353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.50690
_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
  Na1 Na 0.00000 0.00000 0.79000 1.00000
  Na2 Na 0.00000 0.00000 0.21000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.07856 1.00000
  N2 N 0.50000 0.00000 0.92144 1.00000
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