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KTl3I8

Alexandria ALEX

Alex-ID: agm005995393 · 空间群: C2/m (#12)

基础信息

化学式
KTl3I8
Alex-ID
agm005995393
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
643.87
ų
晶胞参数 a
7.7704
Å
晶胞参数 b
7.7704
Å
晶胞参数 c
11.2837
Å
α 角
89.91
°
β 角
89.91
°
γ 角
70.92
°

组成

元素组成(原子分数)
组成信息
化学式
KTl3I8
K
1.00 · 8.3%
Tl
3.00 · 25.0%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0530
eV/atom
形成能
-0.5283
eV/atom
校正后总能量
-26.9411
eV
原始总能量
-26.9411
eV

电子结构

间接带隙
1.2993
eV
直接带隙
1.3777
eV
费米能级态密度
-0.0029
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

KI3 TlI I

计算时间

2023-09-08 05:29:10.511880

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: agm005995393).

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 agm005995393
data_agm005995393
_cell_length_a     7.77042
_cell_length_b     7.77042
_cell_length_c     11.28373
_cell_angle_alpha  89.90859
_cell_angle_beta   89.90860
_cell_angle_gamma  70.91751
_cell_volume       643.86585
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.61090 0.61090 0.24803 1.00000
  Tl2 Tl 0.38910 0.38910 0.75197 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26989 0.77994 0.74508 1.00000
  I2 I 0.71340 0.71340 0.02722 1.00000
  I3 I 0.77994 0.26989 0.74508 1.00000
  I4 I 0.27447 0.27447 0.53880 1.00000
  I5 I 0.22006 0.73011 0.25492 1.00000
  I6 I 0.72553 0.72553 0.46120 1.00000
  I7 I 0.73011 0.22006 0.25492 1.00000
  I8 I 0.28660 0.28660 0.97278 1.00000
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