S2NO9

Alexandria ALEX

Alex-ID: agm005233030 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

S2NO9

Alex-ID

agm005233030

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

469.20

Å³

晶胞参数 a

5.9054

晶胞参数 b

8.3381

晶胞参数 c

9.7928

α 角

85.78

β 角

81.68

γ 角

98.83

组成

元素组成（原子分数）

组成信息

化学式

S2NO9

4.00 · 16.7%

2.00 · 8.3%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.1183

eV/atom

形成能

-1.2980

eV/atom

校正后总能量

-152.8142

原始总能量

-137.5192

电子结构

间接带隙

1.4959

直接带隙

1.4961

费米能级态密度

-0.0003

总磁矩

2.0396

μB

其他信息

原型 ID

AB2C9_194_spg2

分解产物

SO5 SO3 NO2

计算时间

2023-05-10 02:55:40.865024

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: agm005233030).

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 agm005233030
data_agm005233030
_cell_length_a     5.90538
_cell_length_b     8.33813
_cell_length_c     9.79282
_cell_angle_alpha  85.77800
_cell_angle_beta   81.67998
_cell_angle_gamma  98.82944
_cell_volume       469.19742
_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
  S1 S 0.31797 0.69426 0.81827 1.00000
  S2 S 0.68203 0.30574 0.18173 1.00000
  S3 S 0.84415 0.71823 0.48062 1.00000
  S4 S 0.15585 0.28177 0.51938 1.00000
  N1 N 0.51551 0.20956 0.80588 1.00000
  N2 N 0.48449 0.79044 0.19412 1.00000
  O1 O 0.21115 0.67373 0.96135 1.00000
  O2 O 0.78885 0.32627 0.03865 1.00000
  O3 O 0.53138 0.63434 0.77940 1.00000
  O4 O 0.46862 0.36566 0.22060 1.00000
  O5 O 0.80370 0.57717 0.40349 1.00000
  O6 O 0.19630 0.42283 0.59651 1.00000
  O7 O 0.61187 0.00435 0.83044 1.00000
  O8 O 0.38813 0.99565 0.16956 1.00000
  O9 O 0.81005 0.01659 0.76051 1.00000
  O10 O 0.18995 0.98341 0.23949 1.00000
  O11 O 0.21050 0.77200 0.71537 1.00000
  O12 O 0.78950 0.22800 0.28463 1.00000
  O13 O 0.71898 0.85101 0.45448 1.00000
  O14 O 0.28102 0.14899 0.54552 1.00000
  O15 O 0.32994 0.21614 0.87136 1.00000
  O16 O 0.67006 0.78386 0.12864 1.00000
  O17 O 0.66442 0.29742 0.72740 1.00000
  O18 O 0.33558 0.70258 0.27260 1.00000

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