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Rb2YbBr9

Alexandria ALEX

Alex-ID: agm102010804 · 空间群: P1 (#1)

基础信息

化学式
Rb2YbBr9
Alex-ID
agm102010804
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
484.48
ų
晶胞参数 a
4.5241
Å
晶胞参数 b
10.5575
Å
晶胞参数 c
10.5355
Å
α 角
100.36
°
β 角
79.53
°
γ 角
86.51
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2YbBr9
Rb
2.00 · 16.7%
Yb
1.00 · 8.3%
Br
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0686
eV/atom
形成能
-1.0688
eV/atom
校正后总能量
-31.3420
eV
原始总能量
-31.3420
eV

电子结构

间接带隙
0.0435
eV
直接带隙
0.0922
eV
费米能级态密度
24.0458
总磁矩
1.0876
μB

其他信息

原型 ID

AB2C9_495_spg1

分解产物

RbBr3 YbBr2 Br

计算时间

2025-05-22 13:47:55

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: agm102010804).

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 agm102010804
data_agm102010804
_cell_length_a     4.52410
_cell_length_b     10.55752
_cell_length_c     10.53550
_cell_angle_alpha  100.36129
_cell_angle_beta   79.52740
_cell_angle_gamma  86.51188
_cell_volume       484.47745
_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 0.47348 0.72986 0.36128 1.00000
  Rb2 Rb 0.27777 0.24549 0.54637 1.00000
  Yb1 Yb 0.70951 0.97377 0.80144 1.00000
  Br1 Br 0.54402 0.92024 0.06098 1.00000
  Br2 Br 0.08993 0.51921 0.11858 1.00000
  Br3 Br 0.95189 0.55429 0.51860 1.00000
  Br4 Br 0.84519 0.34390 0.33332 1.00000
  Br5 Br 0.16535 0.15121 0.84619 1.00000
  Br6 Br 0.65835 0.15012 0.20219 1.00000
  Br7 Br 0.19157 0.63703 0.94280 1.00000
  Br8 Br 0.83206 0.98480 0.52808 1.00000
  Br9 Br 0.26089 0.79008 0.74016 1.00000
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