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KSr2TlI6

Alexandria ALEX

Alex-ID: agm004963191 · 空间群: R3 (#146)

基础信息

化学式
KSr2TlI6
Alex-ID
agm004963191
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
492.94
ų
晶胞参数 a
8.6917
Å
晶胞参数 b
8.6914
Å
晶胞参数 c
9.0530
Å
α 角
61.31
°
β 角
61.31
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
KSr2TlI6
K
1.00 · 10.0%
Sr
2.00 · 20.0%
Tl
1.00 · 10.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-1.4381
eV/atom
校正后总能量
-30.5295
eV
原始总能量
-30.5295
eV

电子结构

间接带隙
3.8060
eV
直接带隙
3.8671
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sr(Tl3I4)2 SrI2 K2SrI4

计算时间

2022-07-24 04:12:10.202590

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: agm004963191).

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 agm004963191
data_agm004963191
_cell_length_a     8.69170
_cell_length_b     8.69142
_cell_length_c     9.05304
_cell_angle_alpha  61.31331
_cell_angle_beta   61.31039
_cell_angle_gamma  59.99523
_cell_volume       492.93713
_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 0.80728 0.80738 0.57797 1.00000
  Sr1 Sr 0.51230 0.51224 0.46320 1.00000
  Sr2 Sr 0.01122 0.01125 0.96631 1.00000
  Tl1 Tl 0.31092 0.31087 0.06726 1.00000
  I1 I 0.64231 0.23837 0.23939 1.00000
  I2 I 0.23827 0.87989 0.23938 1.00000
  I3 I 0.87995 0.64237 0.23952 1.00000
  I4 I 0.37888 0.73683 0.74065 1.00000
  I5 I 0.73690 0.14347 0.74070 1.00000
  I6 I 0.14357 0.37893 0.74081 1.00000
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