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Na3Np2TeSe6

Alexandria ALEX

Alex-ID: agm004635791 · 空间群: C2/m (#12)

基础信息

化学式
Na3Np2TeSe6
Alex-ID
agm004635791
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
327.13
ų
晶胞参数 a
7.4456
Å
晶胞参数 b
7.4456
Å
晶胞参数 c
7.2804
Å
α 角
98.76
°
β 角
98.76
°
γ 角
121.46
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Np2TeSe6
Na
3.00 · 25.0%
Np
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-0.8774
eV/atom
校正后总能量
-64.4531
eV
原始总能量
-64.4531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
21.1969
总磁矩
7.4719
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Na2NpSe3 NpSe3 Te

计算时间

2022-06-28 01:12:08.364176

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: agm004635791).

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 agm004635791
data_agm004635791
_cell_length_a     7.44561
_cell_length_b     7.44561
_cell_length_c     7.28039
_cell_angle_alpha  98.76168
_cell_angle_beta   98.76168
_cell_angle_gamma  121.46218
_cell_volume       327.13222
_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 0.15391 0.84609 0.50000 1.00000
  Na2 Na 0.84609 0.15391 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.32939 0.67061 0.00000 1.00000
  Np2 Np 0.67061 0.32939 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92120 0.55339 0.75737 1.00000
  Se2 Se 0.73508 0.73508 0.21951 1.00000
  Se3 Se 0.07880 0.44661 0.24263 1.00000
  Se4 Se 0.55339 0.92120 0.75737 1.00000
  Se5 Se 0.26492 0.26492 0.78049 1.00000
  Se6 Se 0.44661 0.07880 0.24263 1.00000
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