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Cs3(K3Tl)2

Alexandria ALEX

Alex-ID: agm005609762 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs3(K3Tl)2
Alex-ID
agm005609762
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
789.85
ų
晶胞参数 a
6.8630
Å
晶胞参数 b
6.8630
Å
晶胞参数 c
17.4575
Å
α 角
101.34
°
β 角
101.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3(K3Tl)2
Cs
3.00 · 27.3%
K
6.00 · 54.5%
Tl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
0.0090
eV/atom
校正后总能量
-13.8155
eV
原始总能量
-13.8155
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1676
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_315_spg12

分解产物

Cs6K7 K10Tl7 Cs

计算时间

2023-06-12 12:54:03.058765

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: agm005609762).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005609762
data_agm005609762
_cell_length_a     6.86300
_cell_length_b     6.86300
_cell_length_c     17.45750
_cell_angle_alpha  101.33626
_cell_angle_beta   101.33625
_cell_angle_gamma  89.99999
_cell_volume       789.85164
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.80164 0.80164 0.60328 1.00000
  Cs3 Cs 0.19836 0.19836 0.39672 1.00000
  K1 K 0.58146 0.08146 0.16292 1.00000
  K2 K 0.08146 0.58146 0.16292 1.00000
  K3 K 0.41854 0.91854 0.83708 1.00000
  K4 K 0.91854 0.41854 0.83708 1.00000
  K5 K 0.65871 0.65871 0.31742 1.00000
  K6 K 0.34129 0.34129 0.68258 1.00000
  Tl1 Tl 0.45635 0.45635 0.91271 1.00000
  Tl2 Tl 0.54365 0.54365 0.08729 1.00000
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