K5(TeSe3)2

Alexandria ALEX

Alex-ID: agm005654757 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

K5(TeSe3)2

Alex-ID

agm005654757

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

945.23

Å³

晶胞参数 a

5.5091

晶胞参数 b

12.9588

晶胞参数 c

13.2401

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K5(TeSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0703

eV/atom

形成能

-0.7108

eV/atom

校正后总能量

-83.9568

原始总能量

-83.9568

电子结构

间接带隙

0.0000

直接带隙

0.0679

费米能级态密度

3.9377

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_69_spg55

分解产物

K2Te3 K2TeSe3 KSe

计算时间

2023-06-19 19:52:10.349321

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: agm005654757).

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 agm005654757
data_agm005654757
_cell_length_a     5.50910
_cell_length_b     12.95879
_cell_length_c     13.24012
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       945.22904
_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 0.29236 0.45934 1.00000
  K2 K 0.50000 0.70764 0.54066 1.00000
  K3 K 0.50000 0.79236 0.04066 1.00000
  K4 K 0.50000 0.20764 0.95934 1.00000
  K5 K 0.50000 0.54845 0.28058 1.00000
  K6 K 0.50000 0.45155 0.71942 1.00000
  K7 K 0.50000 0.04845 0.21942 1.00000
  K8 K 0.50000 0.95155 0.78058 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.29474 0.26015 1.00000
  Te2 Te 0.00000 0.70526 0.73985 1.00000
  Te3 Te 0.00000 0.79474 0.23985 1.00000
  Te4 Te 0.00000 0.20526 0.76015 1.00000
  Se1 Se 0.00000 0.13133 0.37602 1.00000
  Se2 Se 0.00000 0.86867 0.62398 1.00000
  Se3 Se 0.00000 0.63133 0.12398 1.00000
  Se4 Se 0.00000 0.36867 0.87602 1.00000
  Se5 Se 0.50000 0.30475 0.20236 1.00000
  Se6 Se 0.50000 0.69525 0.79764 1.00000
  Se7 Se 0.50000 0.80475 0.29764 1.00000
  Se8 Se 0.50000 0.19525 0.70236 1.00000
  Se9 Se 0.00000 0.43834 0.39372 1.00000
  Se10 Se 0.00000 0.56166 0.60628 1.00000
  Se11 Se 0.00000 0.93834 0.10628 1.00000
  Se12 Se 0.00000 0.06166 0.89372 1.00000

获取直接链接