K6Zn4Sn5Se17

Alexandria ALEX

Alex-ID: agm008819858 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

K6Zn4Sn5Se17

Alex-ID

agm008819858

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

1,099.73

Å³

晶胞参数 a

11.5525

晶胞参数 b

11.5525

晶胞参数 c

11.5357

α 角

79.09

β 角

100.91

γ 角

52.28

组成

元素组成（原子分数）

组成信息

化学式

K6Zn4Sn5Se17

6.00 · 18.8%

4.00 · 12.5%

5.00 · 15.6%

17.00 · 53.1%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-0.7587

eV/atom

校正后总能量

-115.3596

原始总能量

-115.3596

电子结构

间接带隙

0.9885

直接带隙

1.0169

费米能级态密度

-0.0641

总磁矩

0.0000

μB

其他信息

原型 ID

A4B5C6D17_1_spg5

分解产物

K6Zn4Sn5Se17

计算时间

2025-01-04 11:52:25

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: agm008819858).

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 agm008819858
data_agm008819858
_cell_length_a     11.55254
_cell_length_b     11.55254
_cell_length_c     11.53575
_cell_angle_alpha  79.08695
_cell_angle_beta   100.91305
_cell_angle_gamma  52.28421
_cell_volume       1099.72678
_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 0.75328 0.75328 0.50000 1.00000
  K2 K 0.38926 0.38926 0.00000 1.00000
  K3 K 0.98338 0.48052 0.02390 1.00000
  K4 K 0.48052 0.98338 0.97610 1.00000
  K5 K 0.01555 0.01555 0.50000 1.00000
  K6 K 0.48834 0.48834 0.50000 1.00000
  Zn1 Zn 0.38810 0.97658 0.63507 1.00000
  Zn2 Zn 0.39240 0.25052 0.36373 1.00000
  Zn3 Zn 0.97658 0.38810 0.36493 1.00000
  Zn4 Zn 0.25052 0.39240 0.63627 1.00000
  Sn1 Sn 0.00344 0.00344 0.00000 1.00000
  Sn2 Sn 0.70033 0.02608 0.72637 1.00000
  Sn3 Sn 0.25259 0.02779 0.27444 1.00000
  Sn4 Sn 0.02779 0.25259 0.72556 1.00000
  Sn5 Sn 0.02608 0.70033 0.27363 1.00000
  Se1 Se 0.66756 0.82635 0.77993 1.00000
  Se2 Se 0.39541 0.11917 0.21392 1.00000
  Se3 Se 0.67340 0.10792 0.49469 1.00000
  Se4 Se 0.40849 0.82250 0.50368 1.00000
  Se5 Se 0.82250 0.40849 0.49632 1.00000
  Se6 Se 0.10792 0.67340 0.50531 1.00000
  Se7 Se 0.11917 0.39541 0.78608 1.00000
  Se8 Se 0.82635 0.66756 0.22007 1.00000
  Se9 Se 0.00481 0.85789 0.85449 1.00000
  Se10 Se 0.29376 0.85650 0.13900 1.00000
  Se11 Se 0.85650 0.29376 0.86100 1.00000
  Se12 Se 0.85789 0.00481 0.14551 1.00000
  Se13 Se 0.52150 0.27015 0.77686 1.00000
  Se14 Se 0.96095 0.25336 0.22648 1.00000
  Se15 Se 0.25336 0.96095 0.77352 1.00000
  Se16 Se 0.27015 0.52150 0.22314 1.00000
  Se17 Se 0.25186 0.25186 0.50000 1.00000

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