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Rb4Re2Cl10O

Alexandria ALEX

Alex-ID: agm020028248 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Rb4Re2Cl10O
Alex-ID
agm020028248
元素数
4
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
508.96
ų
晶胞参数 a
10.5819
Å
晶胞参数 b
10.5819
Å
晶胞参数 c
10.5819
Å
α 角
138.80
°
β 角
138.80
°
γ 角
59.68
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Re2Cl10O
Rb
4.00 · 23.5%
Re
2.00 · 11.8%
Cl
10.00 · 58.8%
O
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-1.7589
eV/atom
校正后总能量
-76.1641
eV
原始总能量
-75.4618
eV

电子结构

间接带隙
0.2320
eV
直接带隙
0.2510
eV
费米能级态密度
3.0363
总磁矩
2.0108
μB

其他信息

原型 ID

AB2C4D10_21_spg139

分解产物

Rb2ReCl6 RbCl ReO3 Re

计算时间

2025-03-09 05:49:33

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: agm020028248).

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 agm020028248
data_agm020028248
_cell_length_a     10.58187
_cell_length_b     10.58187
_cell_length_c     10.58187
_cell_angle_alpha  138.79918
_cell_angle_beta   138.79918
_cell_angle_gamma  59.68119
_cell_volume       508.96056
_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 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.89878 0.89878 0.00000 1.00000
  Re2 Re 0.10122 0.10122 0.00000 1.00000
  Cl1 Cl 0.88166 0.33767 0.00000 1.00000
  Cl2 Cl 0.76661 0.76661 0.00000 1.00000
  Cl3 Cl 0.33767 0.88166 0.00000 1.00000
  Cl4 Cl 0.66233 0.66233 0.54399 1.00000
  Cl5 Cl 0.33767 0.33767 0.45601 1.00000
  Cl6 Cl 0.11834 0.66233 0.00000 1.00000
  Cl7 Cl 0.11834 0.11834 0.45601 1.00000
  Cl8 Cl 0.23339 0.23339 0.00000 1.00000
  Cl9 Cl 0.88166 0.88166 0.54399 1.00000
  Cl10 Cl 0.66233 0.11834 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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