Zn2S2O11

Alexandria ALEX

Alex-ID: agm005233546 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zn2S2O11

Alex-ID

agm005233546

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

548.29

Å³

晶胞参数 a

7.4679

晶胞参数 b

9.0324

晶胞参数 c

8.9085

α 角

92.39

β 角

113.99

γ 角

90.53

组成

元素组成（原子分数）

组成信息

化学式

Zn2S2O11

4.00 · 13.3%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.4178

eV/atom

形成能

-1.2605

eV/atom

校正后总能量

-168.5184

原始总能量

-150.4142

电子结构

间接带隙

0.3931

直接带隙

0.4061

费米能级态密度

1.6177

总磁矩

11.9522

μB

其他信息

原型 ID

A2B2C11_34_spg2

分解产物

ZnSO4 SO12 ZnO

计算时间

2023-05-14 15:38:57.735057

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: agm005233546).

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 agm005233546
data_agm005233546
_cell_length_a     7.46787
_cell_length_b     9.03242
_cell_length_c     8.90846
_cell_angle_alpha  92.38586
_cell_angle_beta   113.99142
_cell_angle_gamma  90.52874
_cell_volume       548.28636
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.52512 0.49038 0.73079 1.00000
  Zn4 Zn 0.47488 0.50962 0.26921 1.00000
  S1 S 0.78329 0.61364 0.11497 1.00000
  S2 S 0.21671 0.38636 0.88503 1.00000
  S3 S 0.32037 0.71379 0.46931 1.00000
  S4 S 0.67963 0.28621 0.53069 1.00000
  O1 O 0.28301 0.23417 0.91919 1.00000
  O2 O 0.71699 0.76583 0.08081 1.00000
  O3 O 0.25285 0.44821 0.74117 1.00000
  O4 O 0.74715 0.55179 0.25883 1.00000
  O5 O 0.70241 0.50202 0.97217 1.00000
  O6 O 0.29759 0.49798 0.02783 1.00000
  O7 O 0.47721 0.68280 0.64034 1.00000
  O8 O 0.52279 0.31720 0.35966 1.00000
  O9 O 0.58287 0.30185 0.65284 1.00000
  O10 O 0.41713 0.69815 0.34716 1.00000
  O11 O 0.81905 0.43092 0.58229 1.00000
  O12 O 0.18095 0.56908 0.41771 1.00000
  O13 O 0.31177 0.87896 0.86641 1.00000
  O14 O 0.68823 0.12104 0.13359 1.00000
  O15 O 0.13527 0.13291 0.49705 1.00000
  O16 O 0.86473 0.86709 0.50295 1.00000
  O17 O 0.73088 0.97690 0.80015 1.00000
  O18 O 0.26912 0.02310 0.19985 1.00000
  O19 O 0.92637 0.76376 0.59490 1.00000
  O20 O 0.07363 0.23624 0.40510 1.00000
  O21 O 0.88346 0.04944 0.82967 1.00000
  O22 O 0.11654 0.95056 0.17033 1.00000

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