Na2SnS3O7

Alexandria ALEX

Alex-ID: agm005259879 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2SnS3O7

Alex-ID

agm005259879

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

497.19

Å³

晶胞参数 a

8.9305

晶胞参数 b

6.5431

晶胞参数 c

9.1005

α 角

79.66

β 角

87.70

γ 角

71.91

组成

元素组成（原子分数）

组成信息

化学式

Na2SnS3O7

4.00 · 15.4%

2.00 · 7.7%

6.00 · 23.1%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.4088

eV/atom

形成能

-1.5974

eV/atom

校正后总能量

-148.9945

原始总能量

-135.1817

电子结构

间接带隙

0.0027

直接带隙

0.0105

费米能级态密度

6.5796

总磁矩

2.0019

μB

其他信息

原型 ID

AB2C3D7_48_spg2

分解产物

Na2S2O7 Na2SO4 S8O SnO2

计算时间

2023-05-11 03:29:24.025399

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: agm005259879).

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 agm005259879
data_agm005259879
_cell_length_a     8.93045
_cell_length_b     6.54314
_cell_length_c     9.10046
_cell_angle_alpha  79.65667
_cell_angle_beta   87.70274
_cell_angle_gamma  71.90606
_cell_volume       497.18837
_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 0.65314 0.87122 0.40893 1.00000
  Na2 Na 0.34686 0.12878 0.59107 1.00000
  Na3 Na 0.50878 0.46236 0.27355 1.00000
  Na4 Na 0.49122 0.53764 0.72645 1.00000
  Sn1 Sn 0.03808 0.88977 0.82250 1.00000
  Sn2 Sn 0.96192 0.11023 0.17750 1.00000
  S1 S 0.33548 0.93232 0.96973 1.00000
  S2 S 0.66452 0.06768 0.03027 1.00000
  S3 S 0.17326 0.61978 0.49293 1.00000
  S4 S 0.82674 0.38022 0.50707 1.00000
  S5 S 0.10792 0.51151 0.00731 1.00000
  S6 S 0.89208 0.48849 0.99269 1.00000
  O1 O 0.14330 0.00051 0.99637 1.00000
  O2 O 0.85670 0.99949 0.00363 1.00000
  O3 O 0.25843 0.85873 0.45440 1.00000
  O4 O 0.74157 0.14127 0.54560 1.00000
  O5 O 0.40290 0.72369 0.07365 1.00000
  O6 O 0.59710 0.27631 0.92635 1.00000
  O7 O 0.41936 0.78712 0.48451 1.00000
  O8 O 0.58064 0.21288 0.51549 1.00000
  O9 O 0.76279 0.48620 0.35228 1.00000
  O10 O 0.23721 0.51380 0.64772 1.00000
  O11 O 0.32772 0.88034 0.80977 1.00000
  O12 O 0.67228 0.11966 0.19023 1.00000
  O13 O 0.74347 0.52414 0.61396 1.00000
  O14 O 0.25653 0.47586 0.38604 1.00000

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