K3Y2BiS6

Alexandria ALEX

Alex-ID: agm034683873 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K3Y2BiS6

Alex-ID

agm034683873

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

321.53

Å³

晶胞参数 a

9.6688

晶胞参数 b

9.6688

晶胞参数 c

8.7835

α 角

71.89

β 角

71.89

γ 角

24.39

组成

元素组成（原子分数）

组成信息

化学式

K3Y2BiS6

3.00 · 25.0%

2.00 · 16.7%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-1.8609

eV/atom

校正后总能量

-67.2088

原始总能量

-63.2280

电子结构

间接带隙

2.4867

直接带隙

2.5039

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

K3Y2BiS6

计算时间

2024-11-03 03:43:09.449610

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: agm034683873).

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 agm034683873
data_agm034683873
_cell_length_a     9.66876
_cell_length_b     9.66876
_cell_length_c     8.78351
_cell_angle_alpha  71.88605
_cell_angle_beta   71.88605
_cell_angle_gamma  24.39494
_cell_volume       321.52949
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83459 0.83459 0.83370 1.00000
  K3 K 0.16541 0.16541 0.16630 1.00000
  Y1 Y 0.83211 0.83211 0.33562 1.00000
  Y2 Y 0.16789 0.16789 0.66438 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34077 0.34077 0.11463 1.00000
  S2 S 0.67733 0.67733 0.44363 1.00000
  S3 S 0.65923 0.65923 0.88537 1.00000
  S4 S 0.01253 0.01253 0.76674 1.00000
  S5 S 0.98747 0.98747 0.23326 1.00000
  S6 S 0.32267 0.32267 0.55637 1.00000

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