Na2S2O3

Alexandria ALEX

Alex-ID: agm005285873 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2S2O3

Alex-ID

agm005285873

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

419.84

Å³

晶胞参数 a

6.5227

晶胞参数 b

7.8423

晶胞参数 c

8.7505

α 角

82.73

β 角

93.20

γ 角

71.88

组成

元素组成（原子分数）

组成信息

化学式

Na2S2O3

6.00 · 28.6%

9.00 · 42.9%

能量与稳定性

凸包上方能量

0.6737

eV/atom

形成能

-1.2996

eV/atom

校正后总能量

-104.5941

原始总能量

-94.2927

电子结构

间接带隙

0.1489

直接带隙

0.1552

费米能级态密度

4.7484

总磁矩

2.0437

μB

其他信息

原型 ID

A2B2C3_1605_spg1

分解产物

Na2S5 Na2SO4

计算时间

2023-05-09 06:07:44.746421

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: agm005285873).

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

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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 agm005285873
data_agm005285873
_cell_length_a     6.52265
_cell_length_b     7.84231
_cell_length_c     8.75048
_cell_angle_alpha  82.73032
_cell_angle_beta   93.19906
_cell_angle_gamma  71.88061
_cell_volume       419.83864
_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 0.11802 0.75178 0.29037 1.00000
  Na2 Na 0.49673 0.14435 0.87511 1.00000
  Na3 Na 0.97965 0.24157 0.69483 1.00000
  Na4 Na 0.81263 0.37181 0.12235 1.00000
  Na5 Na 0.28352 0.83188 0.72207 1.00000
  Na6 Na 0.37599 0.11581 0.30041 1.00000
  S1 S 0.56309 0.73526 0.24926 1.00000
  S2 S 0.02833 0.01579 0.00682 1.00000
  S3 S 0.88870 0.96267 0.52363 1.00000
  S4 S 0.78606 0.58278 0.42685 1.00000
  S5 S 0.69590 0.61313 0.64147 1.00000
  S6 S 0.81886 0.83277 0.71984 1.00000
  O1 O 0.08513 0.53075 0.08608 1.00000
  O2 O 0.34356 0.43012 0.98837 1.00000
  O3 O 0.83557 0.18019 0.92445 1.00000
  O4 O 0.31581 0.10800 0.56503 1.00000
  O5 O 0.15809 0.44793 0.22681 1.00000
  O6 O 0.46273 0.32806 0.11081 1.00000
  O7 O 0.32167 0.26356 0.61131 1.00000
  O8 O 0.07816 0.06975 0.16479 1.00000
  O9 O 0.21848 0.02024 0.90936 1.00000

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