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Rb2LiI9

Alexandria ALEX

Alex-ID: agm101407900 · 空间群: P1 (#1)

基础信息

化学式
Rb2LiI9
Alex-ID
agm101407900
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
612.96
ų
晶胞参数 a
5.5693
Å
晶胞参数 b
9.7635
Å
晶胞参数 c
13.2459
Å
α 角
113.62
°
β 角
92.54
°
γ 角
108.61
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiI9
Rb
2.00 · 16.7%
Li
1.00 · 8.3%
I
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.6804
eV/atom
校正后总能量
-25.9644
eV
原始总能量
-25.9644
eV

电子结构

间接带隙
1.5506
eV
直接带隙
1.5615
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_593_spg1

分解产物

RbI3 LiI I

计算时间

2025-05-20 03:05:54

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: agm101407900).

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 agm101407900
data_agm101407900
_cell_length_a     5.56932
_cell_length_b     9.76345
_cell_length_c     13.24591
_cell_angle_alpha  113.62395
_cell_angle_beta   92.54383
_cell_angle_gamma  108.60983
_cell_volume       612.96109
_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 0.02962 0.85135 0.33619 1.00000
  Rb2 Rb 0.26952 0.18914 0.74447 1.00000
  Li1 Li 0.87144 0.97029 0.01210 1.00000
  I1 I 0.46175 0.81080 0.09554 1.00000
  I2 I 0.62006 0.53033 0.04279 1.00000
  I3 I 0.07790 0.51801 0.45202 1.00000
  I4 I 0.31680 0.52309 0.27063 1.00000
  I5 I 0.77362 0.15267 0.91643 1.00000
  I6 I 0.31494 0.09817 0.17006 1.00000
  I7 I 0.78910 0.47683 0.65546 1.00000
  I8 I 0.68715 0.08002 0.53266 1.00000
  I9 I 0.78810 0.79930 0.77165 1.00000
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