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Cs2TcICl5

Alexandria ALEX

Alex-ID: agm005168018 · 空间群: I4mm (#107)

基础信息

化学式
Cs2TcICl5
Alex-ID
agm005168018
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
319.67
ų
晶胞参数 a
7.6069
Å
晶胞参数 b
7.6069
Å
晶胞参数 c
7.6069
Å
α 角
93.35
°
β 角
118.08
°
γ 角
118.08
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TcICl5
Cs
2.00 · 22.2%
Tc
1.00 · 11.1%
I
1.00 · 11.1%
Cl
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0118
eV/atom
形成能
-1.6093
eV/atom
校正后总能量
-34.3820
eV
原始总能量
-34.3820
eV

电子结构

间接带隙
1.1530
eV
直接带隙
1.2245
eV
费米能级态密度
-0.0061
总磁矩
2.9782
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

Cs2TcI6 Cs2TcCl6

计算时间

2023-01-19 23:46:10.441042

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: agm005168018).

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 agm005168018
data_agm005168018
_cell_length_a     7.60691
_cell_length_b     7.60691
_cell_length_c     7.60691
_cell_angle_alpha  93.35202
_cell_angle_beta   118.08395
_cell_angle_gamma  118.08395
_cell_volume       319.67315
_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
  Cs1 Cs 0.50000 0.25526 0.75526 1.00000
  Cs2 Cs 0.50000 0.75526 0.25526 1.00000
  Tc1 Tc 0.00000 0.00384 0.00384 1.00000
  I1 I 1.00000 0.74091 0.74091 1.00000
  Cl1 Cl 0.43082 0.21843 0.21843 1.00000
  Cl2 Cl 0.56918 0.78760 0.78760 1.00000
  Cl3 Cl 0.00000 0.78760 0.21843 1.00000
  Cl4 Cl 0.00000 0.21843 0.78760 1.00000
  Cl5 Cl 1.00000 0.23271 0.23271 1.00000
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