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ThCdI6

Alexandria ALEX

Alex-ID: agm003765166 · 空间群: R-3 (#148)

基础信息

化学式
ThCdI6
Alex-ID
agm003765166
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
352.05
ų
晶胞参数 a
7.6437
Å
晶胞参数 b
7.6443
Å
晶胞参数 c
8.2389
Å
α 角
62.36
°
β 角
62.37
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
ThCdI6
Th
1.00 · 12.5%
Cd
1.00 · 12.5%
I
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0704
eV/atom
形成能
-0.9101
eV/atom
校正后总能量
-24.9272
eV
原始总能量
-24.9272
eV

电子结构

间接带隙
1.9723
eV
直接带隙
2.0345
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_206_spg148

分解产物

ThI4 CdI2

计算时间

2022-04-19 23:07:10.246520

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: agm003765166).

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 agm003765166
data_agm003765166
_cell_length_a     7.64371
_cell_length_b     7.64435
_cell_length_c     8.23894
_cell_angle_alpha  62.36252
_cell_angle_beta   62.37329
_cell_angle_gamma  59.98546
_cell_volume       352.04640
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  I1 I 0.09219 0.41128 0.74758 1.00000
  I2 I 0.74889 0.09223 0.74757 1.00000
  I3 I 0.58870 0.25111 0.25239 1.00000
  I4 I 0.25111 0.90777 0.25243 1.00000
  I5 I 0.90781 0.58872 0.25242 1.00000
  I6 I 0.41130 0.74889 0.74761 1.00000
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