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Na(SO2)2

Alexandria ALEX

Alex-ID: agm005284871 · 空间群: C2 (#5)

基础信息

化学式
Na(SO2)2
Alex-ID
agm005284871
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
268.07
ų
晶胞参数 a
8.5861
Å
晶胞参数 b
8.5861
Å
晶胞参数 c
6.0275
Å
α 角
58.05
°
β 角
58.05
°
γ 角
47.70
°

组成

元素组成(原子分数)
组成信息
化学式
Na(SO2)2
Na
2.00 · 14.3%
S
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-1.8639
eV/atom
校正后总能量
-84.9074
eV
原始总能量
-76.6353
eV

电子结构

间接带隙
2.4584
eV
直接带隙
2.4584
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1813_spg5

分解产物

SO2 S8O Na2S2O7

计算时间

2023-05-06 21:55:27.779876

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: agm005284871).

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 agm005284871
data_agm005284871
_cell_length_a     8.58610
_cell_length_b     8.58610
_cell_length_c     6.02754
_cell_angle_alpha  58.04853
_cell_angle_beta   58.04853
_cell_angle_gamma  47.70488
_cell_volume       268.07494
_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 0.53428 0.83035 0.27759 1.00000
  Na2 Na 0.16965 0.46572 0.72241 1.00000
  S1 S 0.99980 0.01391 0.68647 1.00000
  S2 S 0.98609 0.00020 0.31353 1.00000
  S3 S 0.02903 0.30083 0.42734 1.00000
  S4 S 0.69917 0.97097 0.57266 1.00000
  O1 O 0.81481 0.46703 0.37411 1.00000
  O2 O 0.53297 0.18519 0.62589 1.00000
  O3 O 0.07269 0.33340 0.59734 1.00000
  O4 O 0.66660 0.92731 0.40266 1.00000
  O5 O 0.21302 0.22957 0.18731 1.00000
  O6 O 0.77043 0.78698 0.81269 1.00000
  O7 O 0.18688 0.77343 0.31172 1.00000
  O8 O 0.22657 0.81312 0.68828 1.00000
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