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La2Np2N5

Alexandria ALEX

Alex-ID: agm005566596 · 空间群: Ima2 (#46)

基础信息

化学式
La2Np2N5
Alex-ID
agm005566596
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
306.70
ų
晶胞参数 a
6.1249
Å
晶胞参数 b
5.9233
Å
晶胞参数 c
9.4667
Å
α 角
108.23
°
β 角
108.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2Np2N5
La
4.00 · 22.2%
Np
4.00 · 22.2%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0986
eV/atom
形成能
-1.3939
eV/atom
校正后总能量
-176.0869
eV
原始总能量
-176.0869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
19.1546
总磁矩
10.0042
μB

其他信息

原型 ID

A2B2C5_129_spg46

分解产物

La2NpN4 NpN

计算时间

2023-06-03 05:16:18.620333

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: agm005566596).

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 agm005566596
data_agm005566596
_cell_length_a     6.12485
_cell_length_b     5.92326
_cell_length_c     9.46670
_cell_angle_alpha  108.23089
_cell_angle_beta   108.87439
_cell_angle_gamma  90.00000
_cell_volume       306.70070
_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 0.86958 0.36571 0.77013 1.00000
  La2 La 0.13042 0.59558 0.22987 1.00000
  La3 La 0.40055 0.86571 0.77013 1.00000
  La4 La 0.59945 0.09558 0.22987 1.00000
  Np1 Np 1.00000 0.99288 1.00000 1.00000
  Np2 Np 0.50000 0.49288 1.00000 1.00000
  Np3 Np 0.78951 0.75524 0.50000 1.00000
  Np4 Np 0.21049 0.25524 0.50000 1.00000
  N1 N 0.76576 0.76697 0.04070 1.00000
  N2 N 0.23424 0.72627 0.95930 1.00000
  N3 N 0.77494 0.26697 0.04070 1.00000
  N4 N 0.22506 0.22627 0.95930 1.00000
  N5 N 0.78342 0.87873 0.73874 1.00000
  N6 N 0.21658 0.13999 0.26126 1.00000
  N7 N 0.45533 0.37873 0.73874 1.00000
  N8 N 0.54467 0.63999 0.26126 1.00000
  N9 N 0.86590 0.11462 0.50000 1.00000
  N10 N 0.13410 0.61462 0.50000 1.00000
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