K2TlSbCl6

Alexandria ALEX

Alex-ID: agm057233098 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

K2TlSbCl6

Alex-ID

agm057233098

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

349.10

Å³

晶胞参数 a

7.9585

晶胞参数 b

7.9570

晶胞参数 c

7.8415

α 角

59.62

β 角

59.57

γ 角

60.05

组成

元素组成（原子分数）

组成信息

化学式

K2TlSbCl6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0098

eV/atom

形成能

-1.7139

eV/atom

校正后总能量

-33.3550

原始总能量

-33.3550

电子结构

间接带隙

2.5346

直接带隙

2.5346

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

KTl3Cl4 K3Sb2Cl9 K3SbCl6

计算时间

2025-01-04 02:47:54

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: agm057233098).

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 agm057233098
data_agm057233098
_cell_length_a     7.95849
_cell_length_b     7.95699
_cell_length_c     7.84155
_cell_angle_alpha  59.62028
_cell_angle_beta   59.57007
_cell_angle_gamma  60.05101
_cell_volume       349.09705
_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 0.21567 0.21578 0.35284 1.00000
  K2 K 0.78433 0.78422 0.64716 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20256 0.88567 0.24978 1.00000
  Cl2 Cl 0.88703 0.66149 0.24823 1.00000
  Cl3 Cl 0.66162 0.20170 0.25003 1.00000
  Cl4 Cl 0.11297 0.33851 0.75177 1.00000
  Cl5 Cl 0.33838 0.79830 0.74997 1.00000
  Cl6 Cl 0.79744 0.11433 0.75022 1.00000

获取直接链接