K2Sn(IrS3)2

Alexandria ALEX

Alex-ID: agm033871634 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K2Sn(IrS3)2

Alex-ID

agm033871634

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

258.81

Å³

晶胞参数 a

6.3756

晶胞参数 b

6.4304

晶胞参数 c

7.5543

α 角

82.25

β 角

74.18

γ 角

60.29

组成

元素组成（原子分数）

组成信息

化学式

K2Sn(IrS3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0836

eV/atom

校正后总能量

-60.6130

原始总能量

-56.6322

电子结构

间接带隙

1.7836

直接带隙

1.9100

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

K2Sn(IrS3)2

计算时间

2024-12-20 15:50:36

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: agm033871634).

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 agm033871634
data_agm033871634
_cell_length_a     6.37563
_cell_length_b     6.43043
_cell_length_c     7.55435
_cell_angle_alpha  82.24765
_cell_angle_beta   74.18104
_cell_angle_gamma  60.28882
_cell_volume       258.80929
_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 0.16269 0.67485 0.99990 1.00000
  K2 K 0.83731 0.32515 0.00010 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66701 0.66598 0.49999 1.00000
  Ir2 Ir 0.33299 0.33402 0.50001 1.00000
  S1 S 0.69642 0.99994 0.32720 1.00000
  S2 S 0.41210 0.64178 0.32880 1.00000
  S3 S 0.30358 0.00006 0.67280 1.00000
  S4 S 0.05399 0.35812 0.32877 1.00000
  S5 S 0.58790 0.35822 0.67120 1.00000
  S6 S 0.94601 0.64188 0.67123 1.00000

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