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Ir5Cl4

Alexandria ALEX

Alex-ID: agm005503426 · 空间群: I4/mmm (#139)

基础信息

化学式
Ir5Cl4
Alex-ID
agm005503426
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
151.32
ų
晶胞参数 a
7.5087
Å
晶胞参数 b
7.5087
Å
晶胞参数 c
7.5087
Å
α 角
91.96
°
β 角
91.96
°
γ 角
158.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ir5Cl4
Ir
5.00 · 55.6%
Cl
4.00 · 44.4%

能量与稳定性

凸包上方能量
1.1248
eV/atom
形成能
0.5714
eV/atom
校正后总能量
-44.1777
eV
原始总能量
-44.1776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
12.2708
总磁矩
0.0022
μB

其他信息

原型 ID

A4B5_12_spg139

分解产物

IrCl3 Ir

计算时间

2023-03-19 12:32:11.037825

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: agm005503426).

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 agm005503426
data_agm005503426
_cell_length_a     7.50869
_cell_length_b     7.50869
_cell_length_c     7.50869
_cell_angle_alpha  91.96260
_cell_angle_beta   91.96260
_cell_angle_gamma  158.67075
_cell_volume       151.32149
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66702 0.33298 0.00000 1.00000
  Ir3 Ir 0.33298 0.66702 0.00000 1.00000
  Ir4 Ir 0.33298 0.33298 0.66596 1.00000
  Ir5 Ir 0.66702 0.66702 0.33404 1.00000
  Cl1 Cl 0.70688 0.00000 0.70688 1.00000
  Cl2 Cl 0.29312 0.00000 0.29312 1.00000
  Cl3 Cl 0.00000 0.29312 0.29312 1.00000
  Cl4 Cl 0.00000 0.70688 0.70688 1.00000
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