Na2Sn4Se9

Alexandria ALEX

Alex-ID: agm005641802 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Na2Sn4Se9

Alex-ID

agm005641802

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

816.55

Å³

晶胞参数 a

7.0428

晶胞参数 b

7.0430

晶胞参数 c

19.0078

α 角

89.97

β 角

89.98

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Na2Sn4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1018

eV/atom

形成能

-0.4203

eV/atom

校正后总能量

-112.7398

原始总能量

-112.7398

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

8.7345

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Na2SnSe3 SnSe2

计算时间

2023-06-16 22:43:29.685286

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: agm005641802).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005641802
data_agm005641802
_cell_length_a     7.04279
_cell_length_b     7.04296
_cell_length_c     19.00776
_cell_angle_alpha  89.96686
_cell_angle_beta   89.98417
_cell_angle_gamma  60.00444
_cell_volume       816.54704
_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 0.99958 0.00044 0.35223 1.00000
  Na2 Na 0.99960 0.99952 0.14777 1.00000
  Na3 Na 0.00042 0.99956 0.64777 1.00000
  Na4 Na 0.00040 0.00048 0.85223 1.00000
  Sn1 Sn 0.33329 0.33341 0.98188 1.00000
  Sn2 Sn 0.33330 0.33326 0.48186 1.00000
  Sn3 Sn 0.66671 0.66659 0.01812 1.00000
  Sn4 Sn 0.33296 0.33323 0.18692 1.00000
  Sn5 Sn 0.66670 0.66674 0.51814 1.00000
  Sn6 Sn 0.66634 0.66648 0.31309 1.00000
  Sn7 Sn 0.33366 0.33352 0.68691 1.00000
  Sn8 Sn 0.66704 0.66677 0.81308 1.00000
  Se1 Se 0.99984 0.31722 0.74979 1.00000
  Se2 Se 0.31710 0.68314 0.75009 1.00000
  Se3 Se 0.68336 0.00034 0.75008 1.00000
  Se4 Se 0.00016 0.68278 0.25021 1.00000
  Se5 Se 0.68290 0.31686 0.24991 1.00000
  Se6 Se 0.31664 0.99966 0.24992 1.00000
  Se7 Se 0.65936 0.96129 0.41975 1.00000
  Se8 Se 0.96108 0.37916 0.41991 1.00000
  Se9 Se 0.37890 0.65979 0.41988 1.00000
  Se10 Se 0.62058 0.03866 0.08019 1.00000
  Se11 Se 0.34029 0.62077 0.08011 1.00000
  Se12 Se 0.03865 0.34018 0.08018 1.00000
  Se13 Se 0.34064 0.03871 0.58025 1.00000
  Se14 Se 0.03892 0.62084 0.58009 1.00000
  Se15 Se 0.62110 0.34021 0.58012 1.00000
  Se16 Se 0.37942 0.96134 0.91981 1.00000
  Se17 Se 0.65971 0.37923 0.91989 1.00000
  Se18 Se 0.96135 0.65982 0.91982 1.00000

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