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Na2Np3NiSe6

Alexandria ALEX

Alex-ID: agm004635981 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na2Np3NiSe6
Alex-ID
agm004635981
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
290.03
ų
晶胞参数 a
7.1933
Å
晶胞参数 b
7.1933
Å
晶胞参数 c
6.9195
Å
α 角
100.28
°
β 角
100.28
°
γ 角
119.90
°

组成

元素组成（原子分数）
组成信息
化学式
Na2Np3NiSe6
Na
2.00 · 16.7%
Np
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1644
eV/atom
形成能
-0.9331
eV/atom
校正后总能量
-79.3854
eV
原始总能量
-79.3854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
32.5527
总磁矩
-11.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Np2Se3 Na2NpSe3 Ni

计算时间

2022-06-28 00:47:53.774656

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: agm004635981).

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 agm004635981
data_agm004635981
_cell_length_a     7.19332
_cell_length_b     7.19332
_cell_length_c     6.91948
_cell_angle_alpha  100.27923
_cell_angle_beta   100.27923
_cell_angle_gamma  119.89503
_cell_volume       290.02569
_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 0.33444 0.66556 0.00000 1.00000
  Na2 Na 0.66556 0.33444 0.00000 1.00000
  Np1 Np 0.16859 0.83141 0.50000 1.00000
  Np2 Np 0.83141 0.16859 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91903 0.59900 0.75192 1.00000
  Se2 Se 0.76047 0.76047 0.25486 1.00000
  Se3 Se 0.08097 0.40100 0.24808 1.00000
  Se4 Se 0.59900 0.91903 0.75192 1.00000
  Se5 Se 0.23953 0.23953 0.74514 1.00000
  Se6 Se 0.40100 0.08097 0.24808 1.00000
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