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Rb4ErCl8

Alexandria ALEX

Alex-ID: agm097405697 · 空间群: Pm (#6)

基础信息

化学式
Rb4ErCl8
Alex-ID
agm097405697
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
513.01
ų
晶胞参数 a
5.3350
Å
晶胞参数 b
11.5206
Å
晶胞参数 c
9.8154
Å
α 角
121.74
°
β 角
89.62
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4ErCl8
Rb
4.00 · 30.8%
Er
1.00 · 7.7%
Cl
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0641
eV/atom
形成能
-2.2573
eV/atom
校正后总能量
-47.8088
eV
原始总能量
-47.8088
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
1.5033
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1151_spg6

分解产物

RbCl3 Rb3ErCl6 RbCl

计算时间

2025-06-12 23:54:08

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: agm097405697).

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 agm097405697
data_agm097405697
_cell_length_a     5.33502
_cell_length_b     11.52062
_cell_length_c     9.81539
_cell_angle_alpha  121.74451
_cell_angle_beta   89.62479
_cell_angle_gamma  89.85513
_cell_volume       513.00843
_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 0.11450 0.19128 0.96377 1.00000
  Rb2 Rb 0.11491 0.60621 0.01946 1.00000
  Rb3 Rb 0.12123 0.47445 0.51612 1.00000
  Rb4 Rb 0.61911 0.10830 0.52449 1.00000
  Er1 Er 0.61362 0.89388 0.97012 1.00000
  Cl1 Cl 0.61711 0.98278 0.77369 1.00000
  Cl2 Cl 0.61699 0.63189 0.75251 1.00000
  Cl3 Cl 0.86264 0.48560 0.22223 1.00000
  Cl4 Cl 0.60711 0.14634 0.20644 1.00000
  Cl5 Cl 0.11387 0.88548 0.95941 1.00000
  Cl6 Cl 0.11650 0.28831 0.69156 1.00000
  Cl7 Cl 0.36974 0.48523 0.22052 1.00000
  Cl8 Cl 0.61269 0.82024 0.17968 1.00000
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