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K3(TlIn2)2

Alexandria ALEX

Alex-ID: agm003333152 · 空间群: C2/m (#12)

基础信息

化学式
K3(TlIn2)2
Alex-ID
agm003333152
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
327.92
ų
晶胞参数 a
5.3582
Å
晶胞参数 b
7.0450
Å
晶胞参数 c
10.0867
Å
α 角
70.19
°
β 角
75.39
°
γ 角
67.62
°

组成

元素组成(原子分数)
组成信息
化学式
K3(TlIn2)2
K
3.00 · 33.3%
Tl
2.00 · 22.2%
In
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0691
eV/atom
形成能
-0.0593
eV/atom
校正后总能量
-19.6516
eV
原始总能量
-19.6516
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
4.0914
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_405_spg2

分解产物

K8Tl11 K17In41 KTl2

计算时间

2022-01-29 17:06:12.396503

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: agm003333152).

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 agm003333152
data_agm003333152
_cell_length_a     5.35825
_cell_length_b     7.04501
_cell_length_c     10.08666
_cell_angle_alpha  70.19447
_cell_angle_beta   75.38516
_cell_angle_gamma  67.62252
_cell_volume       327.91590
_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 0.61479 0.12997 0.64280 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.38521 0.87003 0.35720 1.00000
  Tl1 Tl 0.70753 0.31850 0.26107 1.00000
  Tl2 Tl 0.29247 0.68150 0.73893 1.00000
  In1 In 0.29310 0.36190 0.05256 1.00000
  In2 In 0.91899 0.51681 0.64815 1.00000
  In3 In 0.08101 0.48319 0.35185 1.00000
  In4 In 0.70690 0.63810 0.94744 1.00000
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