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Tl2Sb2Ir

Alexandria ALEX

Alex-ID: agm005408084 · 空间群: I4/mmm (#139)

基础信息

化学式
Tl2Sb2Ir
Alex-ID
agm005408084
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
144.55
ų
晶胞参数 a
9.6477
Å
晶胞参数 b
9.6477
Å
晶胞参数 c
9.6477
Å
α 角
156.33
°
β 角
156.33
°
γ 角
33.72
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Sb2Ir
Tl
2.00 · 40.0%
Sb
2.00 · 40.0%
Ir
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.9897
eV/atom
形成能
0.7640
eV/atom
校正后总能量
-18.0184
eV
原始总能量
-18.0184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
4.2530
总磁矩
0.8367
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

Sb2Ir Tl

计算时间

2023-03-17 20:28:48.268842

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: agm005408084).

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 agm005408084
data_agm005408084
_cell_length_a     9.64766
_cell_length_b     9.64766
_cell_length_c     9.64766
_cell_angle_alpha  156.33367
_cell_angle_beta   156.33367
_cell_angle_gamma  33.71619
_cell_volume       144.55134
_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 0.58145 0.58145 0.00000 1.00000
  Tl2 Tl 0.41855 0.41855 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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