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Ti2Sn3Ir2

Alexandria ALEX

Alex-ID: agm009588698 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Sn3Ir2
Alex-ID
agm009588698
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
134.73
ų
晶胞参数 a
5.2042
Å
晶胞参数 b
5.2042
Å
晶胞参数 c
7.0527
Å
α 角
90.44
°
β 角
90.44
°
γ 角
44.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Sn3Ir2
Ti
2.00 · 28.6%
Sn
3.00 · 42.9%
Ir
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
-0.3187
eV/atom
校正后总能量
-47.7512
eV
原始总能量
-47.7512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
4.2522
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_23_spg12

分解产物

Ti2Sn3 Sn4Ir TiIr

计算时间

2024-04-06 15:04:15

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: agm009588698).

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 agm009588698
data_agm009588698
_cell_length_a     5.20419
_cell_length_b     5.20419
_cell_length_c     7.05273
_cell_angle_alpha  90.43893
_cell_angle_beta   90.43893
_cell_angle_gamma  44.85847
_cell_volume       134.72820
_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 0.56950 0.56950 0.67540 1.00000
  Ti2 Ti 0.43050 0.43050 0.32460 1.00000
  Sn1 Sn 0.28131 0.28131 0.79343 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.71869 0.71869 0.20657 1.00000
  Ir1 Ir 0.13811 0.13811 0.45059 1.00000
  Ir2 Ir 0.86189 0.86189 0.54941 1.00000
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