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La4NpSe5

Alexandria ALEX

Alex-ID: agm013869366 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La4NpSe5
Alex-ID
agm013869366
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
275.51
ų
晶胞参数 a
17.5494
Å
晶胞参数 b
17.5494
Å
晶胞参数 c
17.5494
Å
α 角
14.01
°
β 角
14.01
°
γ 角
14.01
°

组成

元素组成（原子分数）
组成信息
化学式
La4NpSe5
La
4.00 · 40.0%
Np
1.00 · 10.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-1.8174
eV/atom
校正后总能量
-68.2778
eV
原始总能量
-68.2778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
10.9728
总磁矩
4.6216
μB

其他信息

原型 ID

AB4C5_27_spg166

分解产物

La2Se3 Np2Se LaSe

计算时间

2025-03-08 21:13:35

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: agm013869366).

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 agm013869366
data_agm013869366
_cell_length_a     17.54941
_cell_length_b     17.54941
_cell_length_c     17.54941
_cell_angle_alpha  14.00521
_cell_angle_beta   14.00521
_cell_angle_gamma  14.00521
_cell_volume       275.51306
_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
  La1 La 0.10236 0.10236 0.10236 1.00000
  La2 La 0.70027 0.70027 0.70027 1.00000
  La3 La 0.29973 0.29973 0.29973 1.00000
  La4 La 0.89764 0.89764 0.89764 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.59861 0.59861 0.59861 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.40139 0.40139 0.40139 1.00000
  Se4 Se 0.19694 0.19694 0.19694 1.00000
  Se5 Se 0.80306 0.80306 0.80306 1.00000
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