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Rb4I8Br

Alexandria ALEX

Alex-ID: agm097759780 · 空间群: P1 (#1)

基础信息

化学式
Rb4I8Br
Alex-ID
agm097759780
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
663.80
ų
晶胞参数 a
4.7797
Å
晶胞参数 b
13.4286
Å
晶胞参数 c
11.5688
Å
α 角
63.44
°
β 角
89.94
°
γ 角
88.19
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4I8Br
Rb
4.00 · 30.8%
I
8.00 · 61.5%
Br
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-0.9034
eV/atom
校正后总能量
-29.6884
eV
原始总能量
-29.6884
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
3.1086
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

RbI3 RbI RbBr

计算时间

2025-06-02 12:51:48

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: agm097759780).

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 agm097759780
data_agm097759780
_cell_length_a     4.77973
_cell_length_b     13.42860
_cell_length_c     11.56884
_cell_angle_alpha  63.44367
_cell_angle_beta   89.94395
_cell_angle_gamma  88.19145
_cell_volume       663.80138
_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 0.99300 0.11022 0.94691 1.00000
  Rb2 Rb 0.99973 0.42704 0.00100 1.00000
  Rb3 Rb 0.99765 0.54180 0.48933 1.00000
  Rb4 Rb 0.00288 0.06420 0.43720 1.00000
  I1 I 0.49585 0.17533 0.16199 1.00000
  I2 I 0.49612 0.53390 0.18670 1.00000
  I3 I 0.51669 0.81378 0.60948 1.00000
  I4 I 0.49727 0.11332 0.67341 1.00000
  I5 I 0.48908 0.80238 0.35475 1.00000
  I6 I 0.49814 0.32841 0.43213 1.00000
  I7 I 0.50753 0.42399 0.75754 1.00000
  I8 I 0.49781 0.79757 0.87357 1.00000
  Br1 Br 0.50826 0.86804 0.07599 1.00000
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