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Th3Sn

Alexandria ALEX

Alex-ID: agm010130971 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Th3Sn
Alex-ID
agm010130971
元素数
2
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
482.00
ų
晶胞参数 a
6.9993
Å
晶胞参数 b
6.9993
Å
晶胞参数 c
11.3607
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
Th3Sn
Th
12.00 · 75.0%
Sn
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0462
eV/atom
形成能
-0.2856
eV/atom
校正后总能量
-109.6498
eV
原始总能量
-109.6498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0434
eV
费米能级态密度
17.1541
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1085_spg194

分解产物

Th3Sn2 Th

计算时间

2025-04-06 14:13:57

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: agm010130971).

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 agm010130971
data_agm010130971
_cell_length_a     6.99934
_cell_length_b     6.99934
_cell_length_c     11.36070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       482.00306
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  Th6 Th 0.00000 0.50000 0.50000 1.00000
  Th7 Th 0.83758 0.67516 0.25000 1.00000
  Th8 Th 0.16242 0.32484 0.75000 1.00000
  Th9 Th 0.32484 0.16242 0.25000 1.00000
  Th10 Th 0.83758 0.16242 0.25000 1.00000
  Th11 Th 0.16242 0.83758 0.75000 1.00000
  Th12 Th 0.67516 0.83758 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.33333 0.66667 0.25000 1.00000
  Sn4 Sn 0.66667 0.33333 0.75000 1.00000
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