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Th8SiPb6

Alexandria ALEX

Alex-ID: agm072424813 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Th8SiPb6
Alex-ID
agm072424813
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
482.78
ų
晶胞参数 a
8.1783
Å
晶胞参数 b
8.1783
Å
晶胞参数 c
8.1783
Å
α 角
72.30
°
β 角
72.30
°
γ 角
72.30
°

组成

元素组成（原子分数）
组成信息
化学式
Th8SiPb6
Th
8.00 · 53.3%
Si
1.00 · 6.7%
Pb
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1666
eV/atom
形成能
-0.2543
eV/atom
校正后总能量
-90.8667
eV
原始总能量
-90.8667
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
12.9505
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_45_spg148

分解产物

Th5Pb4 Th5SiPb3 ThPb2

计算时间

2024-10-07 07:38:13.526386

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: agm072424813).

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 agm072424813
data_agm072424813
_cell_length_a     8.17826
_cell_length_b     8.17826
_cell_length_c     8.17826
_cell_angle_alpha  72.30412
_cell_angle_beta   72.30412
_cell_angle_gamma  72.30412
_cell_volume       482.77789
_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 0.72224 0.72224 0.72224 1.00000
  Th2 Th 0.27776 0.27776 0.27776 1.00000
  Th3 Th 0.13858 0.66333 0.91093 1.00000
  Th4 Th 0.66333 0.91093 0.13858 1.00000
  Th5 Th 0.91093 0.13858 0.66333 1.00000
  Th6 Th 0.86142 0.33667 0.08907 1.00000
  Th7 Th 0.33667 0.08907 0.86142 1.00000
  Th8 Th 0.08907 0.86142 0.33667 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.87542 0.54775 0.36302 1.00000
  Pb2 Pb 0.54775 0.36302 0.87542 1.00000
  Pb3 Pb 0.36302 0.87542 0.54775 1.00000
  Pb4 Pb 0.12458 0.45225 0.63698 1.00000
  Pb5 Pb 0.45225 0.63698 0.12458 1.00000
  Pb6 Pb 0.63698 0.12458 0.45225 1.00000
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