SnS16(Cl2O)2

Alexandria ALEX

Alex-ID: agm005241539 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SnS16(Cl2O)2

Alex-ID

agm005241539

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,828.60

Å³

晶胞参数 a

14.3261

晶胞参数 b

8.6661

晶胞参数 c

24.0262

α 角

71.49

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SnS16(Cl2O)2

4.00 · 4.3%

64.00 · 69.6%

16.00 · 17.4%

8.00 · 8.7%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-0.9218

eV/atom

校正后总能量

-424.7042

原始总能量

-376.6244

电子结构

间接带隙

2.1434

直接带隙

2.1449

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D16_0_spg14

分解产物

Sn(S4Cl)4 SnCl4 SO2

计算时间

2023-05-04 15:55:58.597161

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: agm005241539).

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 agm005241539
data_agm005241539
_cell_length_a     14.32610
_cell_length_b     8.66613
_cell_length_c     24.02619
_cell_angle_alpha  71.49081
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2828.59805
_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
  Sn1 Sn 0.63984 0.99326 0.70893 1.00000
  Sn2 Sn 0.13984 0.00674 0.79107 1.00000
  Sn3 Sn 0.36016 0.00674 0.29107 1.00000
  Sn4 Sn 0.86016 0.99326 0.20893 1.00000
  S1 S 0.29813 0.34550 0.05334 1.00000
  S2 S 0.52575 0.27716 0.47625 1.00000
  S3 S 0.98733 0.54472 0.76895 1.00000
  S4 S 0.31998 0.62404 0.63411 1.00000
  S5 S 0.45521 0.89036 0.81698 1.00000
  S6 S 0.51267 0.54472 0.26895 1.00000
  S7 S 0.46650 0.01597 0.88483 1.00000
  S8 S 0.41927 0.63147 0.86790 1.00000
  S9 S 0.37296 0.81081 0.56604 1.00000
  S10 S 0.18002 0.62404 0.13411 1.00000
  S11 S 0.87296 0.18919 0.93396 1.00000
  S12 S 0.96650 0.98403 0.61517 1.00000
  S13 S 0.39556 0.23218 0.44505 1.00000
  S14 S 0.89612 0.02450 0.39840 1.00000
  S15 S 0.08073 0.63147 0.36790 1.00000
  S16 S 0.54003 0.51316 0.87190 1.00000
  S17 S 0.70187 0.65450 0.94666 1.00000
  S18 S 0.61390 0.37799 0.28765 1.00000
  S19 S 0.68002 0.37596 0.36589 1.00000
  S20 S 0.03350 0.01597 0.38483 1.00000
  S21 S 0.10494 0.52385 0.54647 1.00000
  S22 S 0.61777 0.59775 0.70059 1.00000
  S23 S 0.35732 0.16473 0.02652 1.00000
  S24 S 0.10388 0.97550 0.60160 1.00000
  S25 S 0.89556 0.76782 0.05495 1.00000
  S26 S 0.11390 0.62201 0.21235 1.00000
  S27 S 0.47425 0.72284 0.52375 1.00000
  S28 S 0.97425 0.27716 0.97625 1.00000
  S29 S 0.10444 0.23218 0.94505 1.00000
  S30 S 0.15238 0.43432 0.88545 1.00000
  S31 S 0.04479 0.89036 0.31698 1.00000
  S32 S 0.64268 0.83527 0.97348 1.00000
  S33 S 0.65238 0.56568 0.61455 1.00000
  S34 S 0.60444 0.76782 0.55495 1.00000
  S35 S 0.85732 0.83527 0.47348 1.00000
  S36 S 0.84762 0.56568 0.11455 1.00000
  S37 S 0.38223 0.40225 0.29941 1.00000
  S38 S 0.45997 0.48684 0.12810 1.00000
  S39 S 0.12704 0.81081 0.06604 1.00000
  S40 S 0.04003 0.48684 0.62810 1.00000
  S41 S 0.39506 0.52385 0.04647 1.00000
  S42 S 0.62704 0.18919 0.43396 1.00000
  S43 S 0.58073 0.36853 0.13210 1.00000
  S44 S 0.89506 0.47615 0.45353 1.00000
  S45 S 0.11777 0.40225 0.79941 1.00000
  S46 S 0.95521 0.10964 0.68302 1.00000
  S47 S 0.88223 0.59775 0.20059 1.00000
  S48 S 0.81998 0.37596 0.86589 1.00000
  S49 S 0.60494 0.47615 0.95353 1.00000
  S50 S 0.60388 0.02450 0.89840 1.00000
  S51 S 0.39612 0.97550 0.10160 1.00000
  S52 S 0.38610 0.62201 0.71235 1.00000
  S53 S 0.20187 0.34550 0.55334 1.00000
  S54 S 0.88610 0.37799 0.78765 1.00000
  S55 S 0.91927 0.36853 0.63210 1.00000
  S56 S 0.95997 0.51316 0.37190 1.00000
  S57 S 0.02575 0.72284 0.02375 1.00000
  S58 S 0.53350 0.98403 0.11517 1.00000
  S59 S 0.14268 0.16473 0.52652 1.00000
  S60 S 0.54479 0.10964 0.18302 1.00000
  S61 S 0.79813 0.65450 0.44666 1.00000
  S62 S 0.34762 0.43432 0.38545 1.00000
  S63 S 0.48733 0.45528 0.73105 1.00000
  S64 S 0.01267 0.45528 0.23105 1.00000
  Cl1 Cl 0.75275 0.80972 0.76628 1.00000
  Cl2 Cl 0.25275 0.19028 0.73372 1.00000
  Cl3 Cl 0.26652 0.91904 0.37876 1.00000
  Cl4 Cl 0.17899 0.78199 0.75545 1.00000
  Cl5 Cl 0.82101 0.21801 0.24455 1.00000
  Cl6 Cl 0.67899 0.21801 0.74455 1.00000
  Cl7 Cl 0.24725 0.19028 0.23372 1.00000
  Cl8 Cl 0.99393 0.90111 0.83151 1.00000
  Cl9 Cl 0.73348 0.08096 0.62124 1.00000
  Cl10 Cl 0.00607 0.09889 0.16849 1.00000
  Cl11 Cl 0.49393 0.09889 0.66849 1.00000
  Cl12 Cl 0.50607 0.90111 0.33151 1.00000
  Cl13 Cl 0.76652 0.08096 0.12124 1.00000
  Cl14 Cl 0.23348 0.91904 0.87876 1.00000
  Cl15 Cl 0.32101 0.78199 0.25545 1.00000
  Cl16 Cl 0.74725 0.80972 0.26628 1.00000
  O1 O 0.08379 0.22729 0.81602 1.00000
  O2 O 0.58379 0.77271 0.68398 1.00000
  O3 O 0.44509 0.12376 0.20129 1.00000
  O4 O 0.91621 0.77271 0.18398 1.00000
  O5 O 0.94509 0.87624 0.29871 1.00000
  O6 O 0.41621 0.22729 0.31602 1.00000
  O7 O 0.55491 0.87624 0.79871 1.00000
  O8 O 0.05491 0.12376 0.70129 1.00000

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