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Rb2Cd2IrO6

Alexandria ALEX

Alex-ID: agm004580937 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Cd2IrO6
Alex-ID
agm004580937
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
189.27
ų
晶胞参数 a
5.7837
Å
晶胞参数 b
5.7837
Å
晶胞参数 c
6.7563
Å
α 角
99.15
°
β 角
99.15
°
γ 角
118.26
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Cd2IrO6
Rb
2.00 · 18.2%
Cd
2.00 · 18.2%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0332
eV/atom
形成能
-1.4115
eV/atom
校正后总能量
-57.9191
eV
原始总能量
-53.7053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
6.1246
总磁矩
0.8073
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

RbIrO3 Rb4IrO6 CdO

计算时间

2022-06-24 18:27:52.636825

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: agm004580937).

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 agm004580937
data_agm004580937
_cell_length_a     5.78366
_cell_length_b     5.78366
_cell_length_c     6.75635
_cell_angle_alpha  99.15214
_cell_angle_beta   99.15214
_cell_angle_gamma  118.25639
_cell_volume       189.26770
_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 0.82489 0.17511 0.00000 1.00000
  Rb2 Rb 0.17511 0.82489 0.00000 1.00000
  Cd1 Cd 0.33749 0.66251 0.50000 1.00000
  Cd2 Cd 0.66251 0.33749 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78207 0.78207 0.66939 1.00000
  O2 O 0.05553 0.34110 0.66866 1.00000
  O3 O 0.21793 0.21793 0.33061 1.00000
  O4 O 0.34110 0.05553 0.66866 1.00000
  O5 O 0.94447 0.65890 0.33134 1.00000
  O6 O 0.65890 0.94447 0.33134 1.00000
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