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K2Rh(Cl2O)2

Alexandria ALEX

Alex-ID: agm002169331 · 空间群: I4/mmm (#139)

基础信息

化学式
K2Rh(Cl2O)2
Alex-ID
agm002169331
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
225.32
ų
晶胞参数 a
6.7271
Å
晶胞参数 b
6.7279
Å
晶胞参数 c
6.7279
Å
α 角
96.22
°
β 角
116.48
°
γ 角
116.48
°

组成

元素组成(原子分数)
组成信息
化学式
K2Rh(Cl2O)2
K
2.00 · 22.2%
Rh
1.00 · 11.1%
O
2.00 · 22.2%
Cl
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1635
eV/atom
形成能
-1.3984
eV/atom
校正后总能量
-37.0729
eV
原始总能量
-35.6684
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
12.6521
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D4_3_spg139

分解产物

K2RhCl6 KClO4 RhO2 KCl

计算时间

2018-06-07 18:07:24

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: agm002169331).

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 agm002169331
data_agm002169331
_cell_length_a     6.72708
_cell_length_b     6.72786
_cell_length_c     6.72786
_cell_angle_alpha  96.21614
_cell_angle_beta   116.48072
_cell_angle_gamma  116.48072
_cell_volume       225.32049
_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
  K1 K 0.50000 0.75000 0.25000 1.00000
  K2 K 0.50000 0.25000 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99996 0.79938 0.79938 1.00000
  O2 O 0.00004 0.20062 0.20062 1.00000
  Cl1 Cl 0.47911 0.23956 0.23956 1.00000
  Cl2 Cl 0.52089 0.76044 0.76044 1.00000
  Cl3 Cl 1.00000 0.76047 0.23953 1.00000
  Cl4 Cl 0.00000 0.23953 0.76047 1.00000
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