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K2SnTeS5

Alexandria ALEX

Alex-ID: agm005155277 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2SnTeS5
Alex-ID
agm005155277
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
526.87
ų
晶胞参数 a
3.9474
Å
晶胞参数 b
9.7644
Å
晶胞参数 c
13.9575
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.66
°

组成

元素组成(原子分数)
组成信息
化学式
K2SnTeS5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
Te
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.9723
eV/atom
校正后总能量
-77.4740
eV
原始总能量
-70.8394
eV

电子结构

间接带隙
1.0397
eV
直接带隙
1.0474
eV
费米能级态密度
-0.0243
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

KSnS4 K2Sn2S5 K2TeS3 Te

计算时间

2023-01-19 13:53:08.315281

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: agm005155277).

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 agm005155277
data_agm005155277
_cell_length_a     3.94738
_cell_length_b     9.76440
_cell_length_c     13.95753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.66162
_cell_volume       526.87228
_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
  K1 K 0.86815 0.73629 0.81410 1.00000
  K2 K 0.10551 0.21102 0.66839 1.00000
  K3 K 0.13185 0.26371 0.31410 1.00000
  K4 K 0.89449 0.78898 0.16839 1.00000
  Sn1 Sn 0.56290 0.12580 0.92809 1.00000
  Sn2 Sn 0.43710 0.87420 0.42809 1.00000
  Te1 Te 0.77720 0.55440 0.53759 1.00000
  Te2 Te 0.22280 0.44560 0.03759 1.00000
  S1 S 0.34120 0.68239 0.99747 1.00000
  S2 S 0.68832 0.37664 0.89553 1.00000
  S3 S 0.50029 0.00057 0.78441 1.00000
  S4 S 0.27390 0.54780 0.66318 1.00000
  S5 S 0.95732 0.91465 0.53521 1.00000
  S6 S 0.65880 0.31761 0.49747 1.00000
  S7 S 0.31168 0.62336 0.39553 1.00000
  S8 S 0.49971 0.99943 0.28441 1.00000
  S9 S 0.72610 0.45220 0.16318 1.00000
  S10 S 0.04268 0.08535 0.03521 1.00000
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