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Th2CoSn

Alexandria ALEX

Alex-ID: agm003619084 · 空间群: Pnma (#62)

基础信息

化学式
Th2CoSn
Alex-ID
agm003619084
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
412.13
ų
晶胞参数 a
4.4251
Å
晶胞参数 b
6.2540
Å
晶胞参数 c
14.8921
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th2CoSn
Th
8.00 · 50.0%
Co
4.00 · 25.0%
Sn
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1321
eV/atom
形成能
-0.3513
eV/atom
校正后总能量
-109.5059
eV
原始总能量
-109.5059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
14.8322
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1402_spg62

分解产物

Th2Co2Sn Th5Sn4 ThCo

计算时间

2022-04-14 08:51:46.686184

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: agm003619084).

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 agm003619084
data_agm003619084
_cell_length_a     4.42506
_cell_length_b     6.25404
_cell_length_c     14.89207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.13020
_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 0.06245 0.39694 0.79547 1.00000
  Th2 Th 0.56245 0.60306 0.20453 1.00000
  Th3 Th 0.56245 0.10306 0.29547 1.00000
  Th4 Th 0.06245 0.89694 0.70453 1.00000
  Th5 Th 0.56245 0.22186 0.96293 1.00000
  Th6 Th 0.06245 0.77814 0.03707 1.00000
  Th7 Th 0.06245 0.27814 0.46293 1.00000
  Th8 Th 0.56245 0.72186 0.53707 1.00000
  Co1 Co 0.06245 0.98354 0.87921 1.00000
  Co2 Co 0.56245 0.01646 0.12079 1.00000
  Co3 Co 0.56245 0.51646 0.37921 1.00000
  Co4 Co 0.06245 0.48354 0.62079 1.00000
  Sn1 Sn 0.06245 0.75590 0.36484 1.00000
  Sn2 Sn 0.56245 0.24410 0.63516 1.00000
  Sn3 Sn 0.56245 0.74410 0.86484 1.00000
  Sn4 Sn 0.06245 0.25590 0.13516 1.00000
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