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Rb4SrBr8

Alexandria ALEX

Alex-ID: agm097342175 · 空间群: P1 (#1)

基础信息

化学式
Rb4SrBr8
Alex-ID
agm097342175
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
585.13
ų
晶胞参数 a
6.1422
Å
晶胞参数 b
10.3068
Å
晶胞参数 c
10.4686
Å
α 角
67.92
°
β 角
77.65
°
γ 角
73.74
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4SrBr8
Rb
4.00 · 30.8%
Sr
1.00 · 7.7%
Br
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-1.5428
eV/atom
校正后总能量
-38.9990
eV
原始总能量
-38.9990
eV

电子结构

间接带隙
1.9162
eV
直接带隙
1.9438
eV
费米能级态密度
0.0000
总磁矩
0.0873
μB

其他信息

原型 ID

AB4C8_546_spg1

分解产物

RbBr3 Rb6SrBr8 Rb2SrBr4

计算时间

2025-06-02 14:00:46

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: agm097342175).

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 agm097342175
data_agm097342175
_cell_length_a     6.14223
_cell_length_b     10.30675
_cell_length_c     10.46858
_cell_angle_alpha  67.91610
_cell_angle_beta   77.64588
_cell_angle_gamma  73.73974
_cell_volume       585.12606
_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 0.28326 0.22132 0.87658 1.00000
  Rb2 Rb 0.65705 0.62824 0.84228 1.00000
  Rb3 Rb 0.50871 0.55256 0.41589 1.00000
  Rb4 Rb 0.11050 0.94337 0.52383 1.00000
  Sr1 Sr 0.79331 0.92986 0.13598 1.00000
  Br1 Br 0.28596 0.90482 0.17625 1.00000
  Br2 Br 0.93887 0.60883 0.12669 1.00000
  Br3 Br 0.22550 0.57777 0.71872 1.00000
  Br4 Br 0.35637 0.21203 0.53041 1.00000
  Br5 Br 0.70851 0.81633 0.45159 1.00000
  Br6 Br 0.13298 0.40567 0.33348 1.00000
  Br7 Br 0.71592 0.25061 0.02857 1.00000
  Br8 Br 0.78305 0.94858 0.83972 1.00000
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