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Tb2Sn

Alexandria ALEX

Alex-ID: agm002383000 · 空间群: Immm (#71)

基础信息

化学式
Tb2Sn
Alex-ID
agm002383000
元素数
2
位点数
3
空间群
Immm (#71)
晶系
orthorhombic
体积
83.76
ų
晶胞参数 a
3.7840
Å
晶胞参数 b
4.3046
Å
晶胞参数 c
5.8863
Å
α 角
111.46
°
β 角
108.73
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Sn
Tb
2.00 · 66.7%
Sn
1.00 · 33.3%

能量与稳定性

凸包上方能量
0.2019
eV/atom
形成能
-0.4424
eV/atom
校正后总能量
-14.5948
eV
原始总能量
-14.5948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
3.2888
总磁矩
0.8499
μB

其他信息

原型 ID

AB2_0_spg139

分解产物

Tb5Sn3 Tb

计算时间

2019-03-20 16:06:03

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: agm002383000).

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 agm002383000
data_agm002383000
_cell_length_a     3.78401
_cell_length_b     4.30460
_cell_length_c     5.88633
_cell_angle_alpha  111.45726
_cell_angle_beta   108.73122
_cell_angle_gamma  89.99209
_cell_volume       83.75668
_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
  Tb1 Tb 0.84396 0.84407 0.68816 1.00000
  Tb2 Tb 0.15604 0.15593 0.31184 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
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