Sc6SnS4

Alexandria ALEX

Alex-ID: agm006074069 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sc6SnS4

Alex-ID

agm006074069

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

429.90

Å³

晶胞参数 a

3.6971

晶胞参数 b

6.4367

晶胞参数 c

18.8596

α 角

90.00

β 角

90.00

γ 角

106.69

组成

元素组成（原子分数）

组成信息

化学式

Sc6SnS4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-1.7733

eV/atom

校正后总能量

-156.0168

原始总能量

-150.7091

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

13.7824

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_215_spg63

分解产物

Sc10Sn6S Sc6S5 ScS

计算时间

2023-10-09 00:27:03

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: agm006074069).

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 agm006074069
data_agm006074069
_cell_length_a     3.69709
_cell_length_b     6.43669
_cell_length_c     18.85964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.68973
_cell_volume       429.89727
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.04151 0.08303 0.34149 1.00000
  Sc4 Sc 0.95849 0.91697 0.65851 1.00000
  Sc5 Sc 0.95849 0.91697 0.84149 1.00000
  Sc6 Sc 0.04151 0.08303 0.15851 1.00000
  Sc7 Sc 0.77345 0.54690 0.41588 1.00000
  Sc8 Sc 0.22655 0.45310 0.58412 1.00000
  Sc9 Sc 0.22655 0.45310 0.91588 1.00000
  Sc10 Sc 0.77345 0.54690 0.08412 1.00000
  Sc11 Sc 0.35598 0.71197 0.25000 1.00000
  Sc12 Sc 0.64402 0.28803 0.75000 1.00000
  Sn1 Sn 0.67044 0.34088 0.25000 1.00000
  Sn2 Sn 0.32956 0.65912 0.75000 1.00000
  S1 S 0.86137 0.72274 0.54043 1.00000
  S2 S 0.40882 0.81763 0.12202 1.00000
  S3 S 0.13863 0.27726 0.45957 1.00000
  S4 S 0.59118 0.18237 0.87798 1.00000
  S5 S 0.86137 0.72274 0.95957 1.00000
  S6 S 0.13863 0.27726 0.04043 1.00000
  S7 S 0.59118 0.18237 0.62202 1.00000
  S8 S 0.40882 0.81763 0.37798 1.00000

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