S3(NO2)2

Alexandria ALEX

Alex-ID: agm005221787 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

S3(NO2)2

Alex-ID

agm005221787

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

594.33

Å³

晶胞参数 a

6.1793

晶胞参数 b

7.2920

晶胞参数 c

13.8769

α 角

90.00

β 角

90.00

γ 角

108.11

组成

元素组成（原子分数）

组成信息

化学式

S3(NO2)2

12.00 · 33.3%

8.00 · 22.2%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.3800

eV/atom

形成能

-0.8704

eV/atom

校正后总能量

-223.8152

原始总能量

-204.6170

电子结构

间接带隙

0.2754

直接带隙

0.2835

费米能级态密度

11.8160

总磁矩

4.1960

μB

其他信息

原型 ID

A2B3C4_2740_spg14

分解产物

SN N2 SO2

计算时间

2024-10-06 06:40:09

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: agm005221787).

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 agm005221787
data_agm005221787
_cell_length_a     6.17933
_cell_length_b     7.29202
_cell_length_c     13.87694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.10623
_cell_volume       594.32873
_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 0.90703 0.85154 0.85516 1.00000
  S2 S 0.09297 0.14846 0.14484 1.00000
  S3 S 0.09297 0.64846 0.35516 1.00000
  S4 S 0.90703 0.35154 0.64484 1.00000
  S5 S 0.70192 0.92732 0.38768 1.00000
  S6 S 0.29808 0.07268 0.61232 1.00000
  S7 S 0.29808 0.57268 0.88768 1.00000
  S8 S 0.70192 0.42732 0.11232 1.00000
  S9 S 0.50650 0.75253 0.57968 1.00000
  S10 S 0.49350 0.24747 0.42032 1.00000
  S11 S 0.49350 0.74747 0.07968 1.00000
  S12 S 0.50650 0.25253 0.92032 1.00000
  N1 N 0.62992 0.79954 0.48025 1.00000
  N2 N 0.37008 0.20046 0.51975 1.00000
  N3 N 0.37008 0.70046 0.98025 1.00000
  N4 N 0.62992 0.29954 0.01975 1.00000
  N5 N 0.37668 0.88882 0.61961 1.00000
  N6 N 0.62332 0.11118 0.38039 1.00000
  N7 N 0.62332 0.61118 0.11961 1.00000
  N8 N 0.37668 0.38882 0.88039 1.00000
  O1 O 0.84307 0.50875 0.59244 1.00000
  O2 O 0.15693 0.49125 0.40756 1.00000
  O3 O 0.15693 0.99125 0.09244 1.00000
  O4 O 0.84307 0.00875 0.90756 1.00000
  O5 O 0.86570 0.67879 0.91624 1.00000
  O6 O 0.13430 0.32121 0.08376 1.00000
  O7 O 0.13430 0.82121 0.41624 1.00000
  O8 O 0.86570 0.17879 0.58376 1.00000
  O9 O 0.72885 0.81448 0.77660 1.00000
  O10 O 0.27115 0.18552 0.22340 1.00000
  O11 O 0.27115 0.68552 0.27660 1.00000
  O12 O 0.72885 0.31448 0.72340 1.00000
  O13 O 0.86101 0.57975 0.31731 1.00000
  O14 O 0.13899 0.42025 0.68269 1.00000
  O15 O 0.13899 0.92025 0.81731 1.00000
  O16 O 0.86101 0.07975 0.18269 1.00000

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