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Th(InCl2)6

Alexandria ALEX

Alex-ID: agm006099178 · 空间群: R-3 (#148)

基础信息

化学式
Th(InCl2)6
Alex-ID
agm006099178
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
638.92
ų
晶胞参数 a
8.7445
Å
晶胞参数 b
8.7445
Å
晶胞参数 c
8.7445
Å
α 角
99.31
°
β 角
99.31
°
γ 角
99.31
°

组成

元素组成(原子分数)
组成信息
化学式
Th(InCl2)6
Th
1.00 · 5.3%
In
6.00 · 31.6%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1162
eV/atom
形成能
-1.5006
eV/atom
校正后总能量
-67.5974
eV
原始总能量
-67.5974
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
21.6502
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

InCl2 In7Cl9 Th(InCl3)2

计算时间

2023-08-25 17:10:27.918441

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: agm006099178).

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 agm006099178
data_agm006099178
_cell_length_a     8.74453
_cell_length_b     8.74452
_cell_length_c     8.74453
_cell_angle_alpha  99.31097
_cell_angle_beta   99.31099
_cell_angle_gamma  99.31098
_cell_volume       638.91632
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.15520 0.33544 0.61199 1.00000
  In2 In 0.66456 0.38801 0.84480 1.00000
  In3 In 0.38801 0.84480 0.66456 1.00000
  In4 In 0.84480 0.66456 0.38801 1.00000
  In5 In 0.33544 0.61199 0.15520 1.00000
  In6 In 0.61199 0.15520 0.33544 1.00000
  Cl1 Cl 0.41824 0.17904 0.56651 1.00000
  Cl2 Cl 0.17904 0.56651 0.41824 1.00000
  Cl3 Cl 0.56651 0.41824 0.17904 1.00000
  Cl4 Cl 0.58176 0.82096 0.43349 1.00000
  Cl5 Cl 0.82096 0.43349 0.58176 1.00000
  Cl6 Cl 0.43349 0.58176 0.82096 1.00000
  Cl7 Cl 0.02740 0.91368 0.69652 1.00000
  Cl8 Cl 0.30348 0.97260 0.08632 1.00000
  Cl9 Cl 0.08632 0.30348 0.97260 1.00000
  Cl10 Cl 0.97260 0.08632 0.30348 1.00000
  Cl11 Cl 0.69652 0.02740 0.91368 1.00000
  Cl12 Cl 0.91368 0.69652 0.02740 1.00000
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