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Rb2LiRhCl6

Alexandria ALEX

Alex-ID: agm066046151 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb2LiRhCl6
Alex-ID
agm066046151
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
520.09
ų
晶胞参数 a
12.5410
Å
晶胞参数 b
12.5410
Å
晶胞参数 c
12.5410
Å
α 角
32.98
°
β 角
32.98
°
γ 角
32.98
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2LiRhCl6
Rb
4.00 · 20.0%
Li
2.00 · 10.0%
Rh
2.00 · 10.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-1.7709
eV/atom
校正后总能量
-72.8642
eV
原始总能量
-72.8642
eV

电子结构

间接带隙
1.4886
eV
直接带隙
1.4886
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

Rb2LiRhCl6

计算时间

2025-03-29 13:49:57

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: agm066046151).

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 agm066046151
data_agm066046151
_cell_length_a     12.54101
_cell_length_b     12.54101
_cell_length_c     12.54101
_cell_angle_alpha  32.97999
_cell_angle_beta   32.97999
_cell_angle_gamma  32.97999
_cell_volume       520.09331
_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 0.12488 0.12488 0.12488 1.00000
  Rb2 Rb 0.87512 0.87512 0.87512 1.00000
  Rb3 Rb 0.29504 0.29504 0.29504 1.00000
  Rb4 Rb 0.70496 0.70496 0.70496 1.00000
  Li1 Li 0.41631 0.41631 0.41631 1.00000
  Li2 Li 0.58369 0.58369 0.58369 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.14922 0.61633 0.61633 1.00000
  Cl2 Cl 0.61633 0.61633 0.14922 1.00000
  Cl3 Cl 0.61633 0.14922 0.61633 1.00000
  Cl4 Cl 0.85078 0.38367 0.38367 1.00000
  Cl5 Cl 0.38367 0.38367 0.85078 1.00000
  Cl6 Cl 0.38367 0.85078 0.38367 1.00000
  Cl7 Cl 0.27485 0.80413 0.80413 1.00000
  Cl8 Cl 0.80413 0.80413 0.27485 1.00000
  Cl9 Cl 0.80413 0.27485 0.80413 1.00000
  Cl10 Cl 0.72515 0.19587 0.19587 1.00000
  Cl11 Cl 0.19587 0.19587 0.72515 1.00000
  Cl12 Cl 0.19587 0.72515 0.19587 1.00000
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