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Tl2Ag4Sn5

Alexandria ALEX

Alex-ID: agm003364482 · 空间群: Immm (#71)

基础信息

化学式
Tl2Ag4Sn5
Alex-ID
agm003364482
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
276.63
ų
晶胞参数 a
6.3692
Å
晶胞参数 b
7.3251
Å
晶胞参数 c
7.3179
Å
α 角
77.34
°
β 角
64.20
°
γ 角
64.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Ag4Sn5
Tl
2.00 · 18.2%
Ag
4.00 · 36.4%
Sn
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
0.0660
eV/atom
校正后总能量
-35.4254
eV
原始总能量
-35.4254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1155
eV
费米能级态密度
4.9674
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_152_spg71

分解产物

Ag3Sn Sn Tl17Sn12

计算时间

2022-02-04 22:02:04.621217

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: agm003364482).

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 agm003364482
data_agm003364482
_cell_length_a     6.36916
_cell_length_b     7.32507
_cell_length_c     7.31792
_cell_angle_alpha  77.34450
_cell_angle_beta   64.20352
_cell_angle_gamma  64.23057
_cell_volume       276.63262
_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
  Tl1 Tl 0.31785 0.68314 0.68115 1.00000
  Tl2 Tl 0.68215 0.31686 0.31885 1.00000
  Ag1 Ag 0.24436 0.07910 0.43218 1.00000
  Ag2 Ag 0.75564 0.92090 0.56782 1.00000
  Ag3 Ag 0.75589 0.56554 0.92267 1.00000
  Ag4 Ag 0.24411 0.43446 0.07733 1.00000
  Sn1 Sn 0.24628 0.16732 0.83300 1.00000
  Sn2 Sn 0.75372 0.83268 0.16700 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  Sn4 Sn 0.75340 0.16732 0.83300 1.00000
  Sn5 Sn 0.24660 0.83268 0.16700 1.00000
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