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K2TiTlI6

Alexandria ALEX

Alex-ID: agm004947751 · 空间群: R3 (#146)

基础信息

化学式
K2TiTlI6
Alex-ID
agm004947751
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
449.39
ų
晶胞参数 a
8.5179
Å
晶胞参数 b
8.5179
Å
晶胞参数 c
8.6801
Å
α 角
60.61
°
β 角
60.61
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2TiTlI6
K
2.00 · 20.0%
Ti
1.00 · 10.0%
Tl
1.00 · 10.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-0.9859
eV/atom
校正后总能量
-31.6251
eV
原始总能量
-31.6251
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.8105
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

KTlI2 TiI3 KI

计算时间

2022-07-23 22:09:31.078203

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: agm004947751).

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 agm004947751
data_agm004947751
_cell_length_a     8.51793
_cell_length_b     8.51785
_cell_length_c     8.68014
_cell_angle_alpha  60.61395
_cell_angle_beta   60.61269
_cell_angle_gamma  59.99605
_cell_volume       449.39381
_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 0.53544 0.53540 0.39370 1.00000
  K2 K 0.02322 0.02324 0.93035 1.00000
  Ti1 Ti 0.32462 0.32462 0.02614 1.00000
  Tl1 Tl 0.81737 0.81737 0.54788 1.00000
  I1 I 0.54560 0.20358 0.24904 1.00000
  I2 I 0.20359 0.00177 0.24901 1.00000
  I3 I 0.00175 0.54565 0.24900 1.00000
  I4 I 0.44045 0.65322 0.79001 1.00000
  I5 I 0.65324 0.11628 0.79004 1.00000
  I6 I 0.11630 0.44046 0.79002 1.00000
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