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Th3Si3Au2

Alexandria ALEX

Alex-ID: agm010058080 · 空间群: P-62m (#189)

基础信息

化学式
Th3Si3Au2
Alex-ID
agm010058080
元素数
3
位点数
8
空间群
P-62m (#189)
晶系
hexagonal
体积
190.53
ų
晶胞参数 a
7.3954
Å
晶胞参数 b
7.3954
Å
晶胞参数 c
4.0226
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Si3Au2
Th
3.00 · 37.5%
Si
3.00 · 37.5%
Au
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
-0.6271
eV/atom
校正后总能量
-50.1080
eV
原始总能量
-50.1080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0454
eV
费米能级态密度
5.9344
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_51_spg189

分解产物

Th3Si2 ThSiAu Th3(Si2Au)2

计算时间

2024-05-10 14:44:00.716975

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: agm010058080).

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 agm010058080
data_agm010058080
_cell_length_a     7.39539
_cell_length_b     7.39539
_cell_length_c     4.02260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.52847
_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 0.31903 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.31903 0.50000 1.00000
  Th3 Th 0.68097 0.68097 0.50000 1.00000
  Si1 Si 0.68180 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.68180 0.00000 1.00000
  Si3 Si 0.31820 0.31820 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
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