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Li4Np3Se8

Alexandria ALEX

Alex-ID: agm005705940 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li4Np3Se8
Alex-ID
agm005705940
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
393.05
ų
晶胞参数 a
8.1523
Å
晶胞参数 b
8.1523
Å
晶胞参数 c
8.2938
Å
α 角
60.56
°
β 角
60.56
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Np3Se8
Li
4.00 · 26.7%
Np
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
-1.1129
eV/atom
校正后总能量
-91.0962
eV
原始总能量
-91.0962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
26.2321
总磁矩
9.0000
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

NpSe2 Li2NpSe3

计算时间

2023-06-29 18:13:37.565678

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: agm005705940).

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 agm005705940
data_agm005705940
_cell_length_a     8.15235
_cell_length_b     8.15235
_cell_length_c     8.29384
_cell_angle_alpha  60.56263
_cell_angle_beta   60.56264
_cell_angle_gamma  60.00002
_cell_volume       393.04946
_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
  Li2 Li 0.36546 0.36546 0.90361 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63454 0.63454 0.09639 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24275 0.24275 0.27176 1.00000
  Se2 Se 0.23705 0.74691 0.26913 1.00000
  Se3 Se 0.74691 0.74691 0.26913 1.00000
  Se4 Se 0.74691 0.23705 0.26913 1.00000
  Se5 Se 0.75725 0.75725 0.72824 1.00000
  Se6 Se 0.76295 0.25309 0.73087 1.00000
  Se7 Se 0.25309 0.25309 0.73087 1.00000
  Se8 Se 0.25309 0.76295 0.73087 1.00000
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