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Rb2Ir(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565663 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Ir(Cl2F)2
Alex-ID
agm004565663
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
235.92
ų
晶胞参数 a
6.6455
Å
晶胞参数 b
6.7686
Å
晶胞参数 c
6.7686
Å
α 角
63.71
°
β 角
64.71
°
γ 角
64.71
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Ir(Cl2F)2
Rb
2.00 · 22.2%
Ir
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.8707
eV/atom
校正后总能量
-35.4893
eV
原始总能量
-35.4893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
7.3561
总磁矩
1.0300
μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

Rb2IrCl6 Rb2IrF6

计算时间

2022-06-19 13:45:13.575460

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: agm004565663).

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 agm004565663
data_agm004565663
_cell_length_a     6.64552
_cell_length_b     6.76865
_cell_length_c     6.76865
_cell_angle_alpha  63.71102
_cell_angle_beta   64.70719
_cell_angle_gamma  64.70719
_cell_volume       235.92464
_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
  Rb1 Rb 0.22000 0.73536 0.73536 1.00000
  Rb2 Rb 0.78000 0.26464 0.26464 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.29078 0.73052 0.19884 1.00000
  Cl2 Cl 0.70922 0.80116 0.26948 1.00000
  Cl3 Cl 0.70922 0.26948 0.80116 1.00000
  Cl4 Cl 0.29078 0.19884 0.73052 1.00000
  F1 F 0.26222 0.19311 0.19311 1.00000
  F2 F 0.73778 0.80689 0.80689 1.00000
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