导航

HEAS Data Platform · 材料科学计算数据库

Na3Np(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635792 · 空间群: C2/m (#12)

基础信息

化学式
Na3Np(TeSe3)2
Alex-ID
agm004635792
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
337.84
ų
晶胞参数 a
7.3483
Å
晶胞参数 b
7.3483
Å
晶胞参数 c
7.4709
Å
α 角
103.60
°
β 角
103.60
°
γ 角
112.45
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Np(TeSe3)2
Na
3.00 · 25.0%
Np
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1192
eV/atom
形成能
-0.6350
eV/atom
校正后总能量
-51.7446
eV
原始总能量
-51.7446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
9.9370
总磁矩
3.0635
μB

其他信息

原型 ID

AB2C3D6_202_spg12

分解产物

Na2NpSe3 NaTeSe2 NpSe3 Te

计算时间

2022-07-02 04:49:15.772352

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: agm004635792).

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 agm004635792
data_agm004635792
_cell_length_a     7.34835
_cell_length_b     7.34835
_cell_length_c     7.47086
_cell_angle_alpha  103.60004
_cell_angle_beta   103.60004
_cell_angle_gamma  112.45302
_cell_volume       337.83614
_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 0.17140 0.82860 0.50000 1.00000
  Na2 Na 0.82860 0.17140 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.32888 0.67112 0.00000 1.00000
  Te2 Te 0.67112 0.32888 0.00000 1.00000
  Se1 Se 0.95570 0.62265 0.74983 1.00000
  Se2 Se 0.75305 0.75305 0.20087 1.00000
  Se3 Se 0.04430 0.37735 0.25017 1.00000
  Se4 Se 0.62265 0.95570 0.74983 1.00000
  Se5 Se 0.24695 0.24695 0.79913 1.00000
  Se6 Se 0.37735 0.04430 0.25017 1.00000
获取直接链接