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Cu2RhI6

Alexandria ALEX

Alex-ID: agm005757010 · 空间群: C2/m (#12)

基础信息

化学式
Cu2RhI6
Alex-ID
agm005757010
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
297.56
ų
晶胞参数 a
3.9075
Å
晶胞参数 b
9.6437
Å
晶胞参数 c
8.3689
Å
α 角
103.59
°
β 角
103.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2RhI6
Cu
2.00 · 22.2%
Rh
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.1300
eV/atom
校正后总能量
-26.1417
eV
原始总能量
-26.1417
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
8.1544
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2189_spg12

分解产物

RhI3 I Cu3I4

计算时间

2023-07-07 01:28:45.703708

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: agm005757010).

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 agm005757010
data_agm005757010
_cell_length_a     3.90753
_cell_length_b     9.64368
_cell_length_c     8.36888
_cell_angle_alpha  103.59132
_cell_angle_beta   103.50062
_cell_angle_gamma  90.00000
_cell_volume       297.56020
_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
  Cu1 Cu 0.82317 0.63619 0.64634 1.00000
  Cu2 Cu 0.17683 0.36381 0.35366 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  I1 I 0.33861 0.83962 0.67721 1.00000
  I2 I 0.95836 0.16297 0.91673 1.00000
  I3 I 0.64746 0.54406 0.29493 1.00000
  I4 I 0.04164 0.83703 0.08327 1.00000
  I5 I 0.66139 0.16038 0.32279 1.00000
  I6 I 0.35254 0.45594 0.70507 1.00000
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