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Tl8SeCl6

Alexandria ALEX

Alex-ID: agm003700519 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tl8SeCl6
Alex-ID
agm003700519
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
520.86
ų
晶胞参数 a
8.4551
Å
晶胞参数 b
8.4551
Å
晶胞参数 c
8.4551
Å
α 角
70.61
°
β 角
70.61
°
γ 角
70.61
°

组成

元素组成（原子分数）
组成信息
化学式
Tl8SeCl6
Tl
8.00 · 53.3%
Se
1.00 · 6.7%
Cl
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0632
eV/atom
形成能
-1.0606
eV/atom
校正后总能量
-45.8529
eV
原始总能量
-45.8529
eV

电子结构

间接带隙
2.0682
eV
直接带隙
2.1360
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Tl2Se TlCl

计算时间

2022-04-13 11:03:00.669451

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: agm003700519).

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 agm003700519
data_agm003700519
_cell_length_a     8.45509
_cell_length_b     8.45509
_cell_length_c     8.45509
_cell_angle_alpha  70.61258
_cell_angle_beta   70.61258
_cell_angle_gamma  70.61258
_cell_volume       520.86475
_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
  Tl1 Tl 0.68153 0.68153 0.68153 1.00000
  Tl2 Tl 0.31847 0.31847 0.31847 1.00000
  Tl3 Tl 0.64249 0.92394 0.17325 1.00000
  Tl4 Tl 0.92394 0.17325 0.64249 1.00000
  Tl5 Tl 0.17325 0.64249 0.92394 1.00000
  Tl6 Tl 0.35751 0.07606 0.82675 1.00000
  Tl7 Tl 0.07606 0.82675 0.35751 1.00000
  Tl8 Tl 0.82675 0.35751 0.07606 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.58630 0.34078 0.86621 1.00000
  Cl2 Cl 0.34078 0.86621 0.58630 1.00000
  Cl3 Cl 0.86621 0.58630 0.34078 1.00000
  Cl4 Cl 0.41370 0.65922 0.13379 1.00000
  Cl5 Cl 0.65922 0.13379 0.41370 1.00000
  Cl6 Cl 0.13379 0.41370 0.65922 1.00000
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