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Rb2ScBr4

Alexandria ALEX

Alex-ID: agm096517399 · 空间群: P2 (#3)

基础信息

化学式
Rb2ScBr4
Alex-ID
agm096517399
元素数
3
位点数
7
空间群
P2 (#3)
晶系
monoclinic
体积
317.16
ų
晶胞参数 a
5.1637
Å
晶胞参数 b
7.6167
Å
晶胞参数 c
8.3263
Å
α 角
75.58
°
β 角
90.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2ScBr4
Rb
2.00 · 28.6%
Sc
1.00 · 14.3%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
-1.5151
eV/atom
校正后总能量
-25.5637
eV
原始总能量
-25.5637
eV

电子结构

间接带隙
0.1127
eV
直接带隙
0.3372
eV
费米能级态密度
0.8691
总磁矩
0.9961
μB

其他信息

原型 ID

AB2C4_285_spg6

分解产物

Rb3ScBr6 Sc

计算时间

2025-04-11 12:34:38

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: agm096517399).

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 agm096517399
data_agm096517399
_cell_length_a     5.16372
_cell_length_b     7.61666
_cell_length_c     8.32630
_cell_angle_alpha  75.58096
_cell_angle_beta   90.02964
_cell_angle_gamma  89.99701
_cell_volume       317.15999
_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 0.86493 0.99983 0.00001 1.00000
  Rb2 Rb 0.53983 0.00028 0.49996 1.00000
  Sc1 Sc 0.23399 0.49997 0.00003 1.00000
  Br1 Br 0.36963 0.27687 0.81651 1.00000
  Br2 Br 0.06042 0.24768 0.26179 1.00000
  Br3 Br 0.06114 0.75252 0.73801 1.00000
  Br4 Br 0.37007 0.72284 0.18369 1.00000
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