ScSnS14

Alexandria ALEX

Alex-ID: agm013182701 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ScSnS14

Alex-ID

agm013182701

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

908.33

Å³

晶胞参数 a

7.7603

晶胞参数 b

8.6323

晶胞参数 c

16.3116

α 角

106.22

β 角

84.24

γ 角

63.72

组成

元素组成（原子分数）

组成信息

化学式

ScSnS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1331

eV/atom

形成能

-0.7416

eV/atom

校正后总能量

-159.9672

原始总能量

-141.3904

电子结构

间接带隙

0.1045

直接带隙

0.1439

费米能级态密度

4.4960

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_123_spg15

分解产物

ScS9 SnS11 Sc2S3

计算时间

2025-03-01 03:38:22.073799

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: agm013182701).

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 agm013182701
data_agm013182701
_cell_length_a     7.76033
_cell_length_b     8.63232
_cell_length_c     16.31157
_cell_angle_alpha  106.21590
_cell_angle_beta   84.23548
_cell_angle_gamma  63.71608
_cell_volume       908.32545
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.38875 0.12890 0.21586 1.00000
  Sn2 Sn 0.61125 0.87110 0.78414 1.00000
  S1 S 0.18596 0.95687 0.66097 1.00000
  S2 S 0.81404 0.04313 0.33903 1.00000
  S3 S 0.91906 0.85647 0.20992 1.00000
  S4 S 0.08094 0.14353 0.79008 1.00000
  S5 S 0.32067 0.85578 0.11644 1.00000
  S6 S 0.67933 0.14422 0.88356 1.00000
  S7 S 0.87175 0.79957 0.63515 1.00000
  S8 S 0.12825 0.20043 0.36485 1.00000
  S9 S 0.01896 0.96229 0.12867 1.00000
  S10 S 0.98104 0.03771 0.87133 1.00000
  S11 S 0.94121 0.99514 0.61393 1.00000
  S12 S 0.05879 0.00486 0.38607 1.00000
  S13 S 0.85878 0.60721 0.84409 1.00000
  S14 S 0.64053 0.41140 0.55692 1.00000
  S15 S 0.61211 0.55380 0.36309 1.00000
  S16 S 0.03873 0.29176 0.04756 1.00000
  S17 S 0.14122 0.39279 0.15591 1.00000
  S18 S 0.35947 0.58860 0.44308 1.00000
  S19 S 0.38789 0.44620 0.63691 1.00000
  S20 S 0.96127 0.70824 0.95244 1.00000
  S21 S 0.66845 0.70190 0.46545 1.00000
  S22 S 0.75073 0.50223 0.08892 1.00000
  S23 S 0.58556 0.62390 0.88148 1.00000
  S24 S 0.82385 0.45246 0.62937 1.00000
  S25 S 0.33155 0.29810 0.53455 1.00000
  S26 S 0.24927 0.49777 0.91108 1.00000
  S27 S 0.41444 0.37610 0.11852 1.00000
  S28 S 0.17615 0.54754 0.37063 1.00000

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