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Ta2Sn3

Alexandria ALEX

Alex-ID: agm005506380 · 空间群: F222 (#22)

基础信息

化学式
Ta2Sn3
Alex-ID
agm005506380
元素数
2
位点数
10
空间群
F222 (#22)
晶系
orthorhombic
体积
222.59
ų
晶胞参数 a
9.2013
Å
晶胞参数 b
8.2314
Å
晶胞参数 c
5.7835
Å
α 角
80.00
°
β 角
61.76
°
γ 角
38.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Sn3
Ta
4.00 · 40.0%
Sn
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3398
eV/atom
形成能
0.3202
eV/atom
校正后总能量
-68.2256
eV
原始总能量
-68.2256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0250
eV
费米能级态密度
4.8383
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_751_spg22

分解产物

TaSn2 Ta3Sn

计算时间

2023-03-20 13:32:58.527909

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: agm005506380).

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 agm005506380
data_agm005506380
_cell_length_a     9.20130
_cell_length_b     8.23137
_cell_length_c     5.78348
_cell_angle_alpha  79.99584
_cell_angle_beta   61.76147
_cell_angle_gamma  38.24268
_cell_volume       222.59000
_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
  Ta1 Ta 0.41069 0.41069 0.58931 1.00000
  Ta2 Ta 0.58931 0.58931 0.41069 1.00000
  Ta3 Ta 0.93563 0.93563 0.56437 1.00000
  Ta4 Ta 0.56437 0.56437 0.93563 1.00000
  Sn1 Sn 0.90056 0.59944 0.90056 1.00000
  Sn2 Sn 0.59944 0.90056 0.59944 1.00000
  Sn3 Sn 0.09094 0.09094 0.90906 1.00000
  Sn4 Sn 0.90906 0.90906 0.09094 1.00000
  Sn5 Sn 0.14250 0.14250 0.35750 1.00000
  Sn6 Sn 0.35750 0.35750 0.14250 1.00000
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