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TiIrCl6

Alexandria ALEX

Alex-ID: agm071237682 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
TiIrCl6
Alex-ID
agm071237682
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
993.38
ų
晶胞参数 a
9.9779
Å
晶胞参数 b
9.9779
Å
晶胞参数 c
9.9779
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TiIrCl6
Ti
4.00 · 12.5%
Ir
4.00 · 12.5%
Cl
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.1531
eV/atom
形成能
-1.4467
eV/atom
校正后总能量
-143.4119
eV
原始总能量
-143.4119
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
29.1925
总磁矩
4.0026
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

IrCl3 TiCl4 Ir

计算时间

2024-08-06 03:34:19.202203

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: agm071237682).

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 agm071237682
data_agm071237682
_cell_length_a     9.97789
_cell_length_b     9.97789
_cell_length_c     9.97789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       993.38186
_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 0.62500 0.62500 0.62500 1.00000
  Ti2 Ti 0.87500 0.37500 0.12500 1.00000
  Ti3 Ti 0.37500 0.12500 0.87500 1.00000
  Ti4 Ti 0.12500 0.87500 0.37500 1.00000
  Ir1 Ir 0.12500 0.12500 0.12500 1.00000
  Ir2 Ir 0.37500 0.87500 0.62500 1.00000
  Ir3 Ir 0.87500 0.62500 0.37500 1.00000
  Ir4 Ir 0.62500 0.37500 0.87500 1.00000
  Cl1 Cl 0.37263 0.11302 0.63094 1.00000
  Cl2 Cl 0.12737 0.88698 0.13094 1.00000
  Cl3 Cl 0.62737 0.61302 0.86906 1.00000
  Cl4 Cl 0.87263 0.38698 0.36906 1.00000
  Cl5 Cl 0.63094 0.37263 0.11302 1.00000
  Cl6 Cl 0.13094 0.12737 0.88698 1.00000
  Cl7 Cl 0.86906 0.62737 0.61302 1.00000
  Cl8 Cl 0.36906 0.87263 0.38698 1.00000
  Cl9 Cl 0.11302 0.63094 0.37263 1.00000
  Cl10 Cl 0.88698 0.13094 0.12737 1.00000
  Cl11 Cl 0.61302 0.86906 0.62737 1.00000
  Cl12 Cl 0.38698 0.36906 0.87263 1.00000
  Cl13 Cl 0.36302 0.12263 0.11906 1.00000
  Cl14 Cl 0.13698 0.87737 0.61906 1.00000
  Cl15 Cl 0.86302 0.37737 0.88094 1.00000
  Cl16 Cl 0.63698 0.62263 0.38094 1.00000
  Cl17 Cl 0.62263 0.38094 0.63698 1.00000
  Cl18 Cl 0.37737 0.88094 0.86302 1.00000
  Cl19 Cl 0.87737 0.61906 0.13698 1.00000
  Cl20 Cl 0.12263 0.11906 0.36302 1.00000
  Cl21 Cl 0.88094 0.86302 0.37737 1.00000
  Cl22 Cl 0.38094 0.63698 0.62263 1.00000
  Cl23 Cl 0.11906 0.36302 0.12263 1.00000
  Cl24 Cl 0.61906 0.13698 0.87737 1.00000
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