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Ti6Zn2Sn

Alexandria ALEX

Alex-ID: agm005754256 · 空间群: Immm (#71)

基础信息

化学式
Ti6Zn2Sn
Alex-ID
agm005754256
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
155.66
ų
晶胞参数 a
2.8046
Å
晶胞参数 b
8.1850
Å
晶胞参数 c
8.1850
Å
α 角
57.68
°
β 角
80.05
°
γ 角
80.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ti6Zn2Sn
Ti
6.00 · 66.7%
Zn
2.00 · 22.2%
Sn
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2807
eV/atom
形成能
0.0511
eV/atom
校正后总能量
-53.4691
eV
原始总能量
-53.4691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
11.0374
总磁矩
3.3029
μB

其他信息

原型 ID

AB2C6_636_spg71

分解产物

Ti3Zn2 Ti3Sn

计算时间

2023-07-09 19:33:38.434255

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: agm005754256).

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 agm005754256
data_agm005754256
_cell_length_a     2.80455
_cell_length_b     8.18504
_cell_length_c     8.18504
_cell_angle_alpha  57.68170
_cell_angle_beta   80.04631
_cell_angle_gamma  80.04634
_cell_volume       155.66261
_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
  Ti1 Ti 0.17233 0.51293 0.14308 1.00000
  Ti2 Ti 0.82767 0.48707 0.85692 1.00000
  Ti3 Ti 0.82767 0.85692 0.48707 1.00000
  Ti4 Ti 0.00000 0.16510 0.83490 1.00000
  Ti5 Ti 1.00000 0.83490 0.16510 1.00000
  Ti6 Ti 0.17233 0.14308 0.51293 1.00000
  Zn1 Zn 0.34496 0.15319 0.15319 1.00000
  Zn2 Zn 0.65504 0.84681 0.84681 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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