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Sc6Tl2InS3

Alexandria ALEX

Alex-ID: agm017458277 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sc6Tl2InS3
Alex-ID
agm017458277
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
254.60
ų
晶胞参数 a
9.3677
Å
晶胞参数 b
9.3677
Å
晶胞参数 c
8.6385
Å
α 角
63.57
°
β 角
116.43
°
γ 角
157.86
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6Tl2InS3
Sc
6.00 · 50.0%
Tl
2.00 · 16.7%
In
1.00 · 8.3%
S
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-1.2898
eV/atom
校正后总能量
-73.3518
eV
原始总能量
-71.3614
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.3179
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Sc2InS Sc2TlS

计算时间

2025-01-29 13:40:45

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: agm017458277).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm017458277
data_agm017458277
_cell_length_a     9.36770
_cell_length_b     9.36770
_cell_length_c     8.63852
_cell_angle_alpha  63.57367
_cell_angle_beta   116.42633
_cell_angle_gamma  157.86291
_cell_volume       254.59538
_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 0.32145 0.67855 0.45039 1.00000
  Sc2 Sc 0.65445 0.34555 0.11185 1.00000
  Sc3 Sc 0.67855 0.32145 0.54961 1.00000
  Sc4 Sc 0.98651 0.01349 0.77973 1.00000
  Sc5 Sc 0.01349 0.98651 0.22027 1.00000
  Sc6 Sc 0.34555 0.65445 0.88815 1.00000
  Tl1 Tl 0.83555 0.16445 0.17228 1.00000
  Tl2 Tl 0.16445 0.83555 0.82772 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83273 0.16727 0.66866 1.00000
  S3 S 0.16727 0.83273 0.33134 1.00000
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