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RbCu2SbCl8

Alexandria ALEX

Alex-ID: agm004882701 · 空间群: P-1 (#2)

基础信息

化学式
RbCu2SbCl8
Alex-ID
agm004882701
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
382.79
ų
晶胞参数 a
7.3950
Å
晶胞参数 b
7.3695
Å
晶胞参数 c
8.4524
Å
α 角
82.71
°
β 角
82.71
°
γ 角
57.12
°

组成

元素组成(原子分数)
组成信息
化学式
RbCu2SbCl8
Rb
1.00 · 8.3%
Cu
2.00 · 16.7%
Sb
1.00 · 8.3%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-1.2212
eV/atom
校正后总能量
-38.0952
eV
原始总能量
-38.0952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
3.6120
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_463_spg12

分解产物

CuCl2 Rb3Sb2Cl9 SbCl3

计算时间

2022-12-20 00:21:44.641013

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: agm004882701).

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 agm004882701
data_agm004882701
_cell_length_a     7.39498
_cell_length_b     7.36954
_cell_length_c     8.45242
_cell_angle_alpha  82.70718
_cell_angle_beta   82.71062
_cell_angle_gamma  57.12125
_cell_volume       382.79276
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.52608 0.52625 0.67090 1.00000
  Cu2 Cu 0.47392 0.47375 0.32910 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16857 0.65815 0.18871 1.00000
  Cl2 Cl 0.84788 0.84779 0.85642 1.00000
  Cl3 Cl 0.66214 0.16257 0.19243 1.00000
  Cl4 Cl 0.83143 0.34185 0.81129 1.00000
  Cl5 Cl 0.15212 0.15221 0.14358 1.00000
  Cl6 Cl 0.33786 0.83743 0.80757 1.00000
  Cl7 Cl 0.63677 0.62084 0.42329 1.00000
  Cl8 Cl 0.36323 0.37916 0.57671 1.00000
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