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Th3TcCl3

Alexandria ALEX

Alex-ID: agm005949366 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Th3TcCl3
Alex-ID
agm005949366
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
447.39
ų
晶胞参数 a
6.9500
Å
晶胞参数 b
6.9500
Å
晶胞参数 c
11.4233
Å
α 角
72.29
°
β 角
72.29
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th3TcCl3
Th
6.00 · 42.9%
Tc
2.00 · 14.3%
Cl
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0791
eV/atom
形成能
-1.4210
eV/atom
校正后总能量
-92.6828
eV
原始总能量
-92.6828
eV

电子结构

间接带隙
0.0328
eV
直接带隙
0.0395
eV
费米能级态密度
4.3211
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_345_spg148

分解产物

ThTcCl Th7Tc3 ThCl4

计算时间

2023-08-04 20:42:03.349170

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: agm005949366).

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 agm005949366
data_agm005949366
_cell_length_a     6.94996
_cell_length_b     6.94996
_cell_length_c     11.42325
_cell_angle_alpha  72.28981
_cell_angle_beta   72.28978
_cell_angle_gamma  59.99992
_cell_volume       447.39338
_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 0.94920 0.28982 0.15243 1.00000
  Th2 Th 0.60855 0.94920 0.15243 1.00000
  Th3 Th 0.28981 0.60856 0.15243 1.00000
  Th4 Th 0.71019 0.39144 0.84757 1.00000
  Th5 Th 0.39145 0.05080 0.84757 1.00000
  Th6 Th 0.05080 0.71018 0.84757 1.00000
  Tc1 Tc 0.66666 0.66666 0.00001 1.00000
  Tc2 Tc 0.33334 0.33334 0.99999 1.00000
  Cl1 Cl 0.22646 0.88957 0.33171 1.00000
  Cl2 Cl 0.55226 0.22646 0.33171 1.00000
  Cl3 Cl 0.88957 0.55226 0.33171 1.00000
  Cl4 Cl 0.11043 0.44774 0.66829 1.00000
  Cl5 Cl 0.44774 0.77354 0.66829 1.00000
  Cl6 Cl 0.77354 0.11043 0.66829 1.00000
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