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TlIr

Alexandria ALEX

Alex-ID: agm005444626 · 空间群: Cm (#8)

基础信息

化学式
TlIr
Alex-ID
agm005444626
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
121.18
ų
晶胞参数 a
7.2866
Å
晶胞参数 b
7.2866
Å
晶胞参数 c
6.9783
Å
α 角
55.76
°
β 角
55.76
°
γ 角
23.56
°

组成

元素组成(原子分数)
组成信息
化学式
TlIr
Tl
3.00 · 50.0%
Ir
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.4156
eV/atom
形成能
0.4156
eV/atom
校正后总能量
-31.1884
eV
原始总能量
-31.1884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1033
eV
费米能级态密度
4.2337
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1496_spg8

分解产物

Ir Tl

计算时间

2023-03-21 07:44:10.867977

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: agm005444626).

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 agm005444626
data_agm005444626
_cell_length_a     7.28657
_cell_length_b     7.28657
_cell_length_c     6.97830
_cell_angle_alpha  55.76033
_cell_angle_beta   55.76033
_cell_angle_gamma  23.55777
_cell_volume       121.17862
_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 0.00201 0.00201 0.90586 1.00000
  Tl2 Tl 0.94983 0.94983 0.45824 1.00000
  Tl3 Tl 0.23019 0.23019 0.01886 1.00000
  Ir1 Ir 0.31370 0.31370 0.30477 1.00000
  Ir2 Ir 0.71701 0.71701 0.69430 1.00000
  Ir3 Ir 0.62058 0.62058 0.45129 1.00000
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