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Rb2LiO9

Alexandria ALEX

Alex-ID: agm102012208 · 空间群: P1 (#1)

基础信息

化学式
Rb2LiO9
Alex-ID
agm102012208
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
215.35
ų
晶胞参数 a
3.7746
Å
晶胞参数 b
7.2670
Å
晶胞参数 c
8.4087
Å
α 角
110.01
°
β 角
87.88
°
γ 角
96.45
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiO9
Rb
2.00 · 16.7%
Li
1.00 · 8.3%
O
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-1.1517
eV/atom
校正后总能量
-62.2928
eV
原始总能量
-55.9722
eV

电子结构

间接带隙
0.6077
eV
直接带隙
0.6192
eV
费米能级态密度
-0.2786
总磁矩
3.0003
μB

其他信息

原型 ID

AB2C9_590_spg1

分解产物

LiO8 Li2O RbO4

计算时间

2025-05-20 00:49:09

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: agm102012208).

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 agm102012208
data_agm102012208
_cell_length_a     3.77455
_cell_length_b     7.26698
_cell_length_c     8.40868
_cell_angle_alpha  110.01011
_cell_angle_beta   87.87586
_cell_angle_gamma  96.44767
_cell_volume       215.35218
_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 0.05943 0.30098 0.69480 1.00000
  Rb2 Rb 0.05787 0.63963 0.28830 1.00000
  Li1 Li 0.41664 0.01323 0.02955 1.00000
  O1 O 0.48346 0.05813 0.81059 1.00000
  O2 O 0.60893 0.57782 0.96994 1.00000
  O3 O 0.58138 0.43324 0.47849 1.00000
  O4 O 0.84253 0.71037 0.93052 1.00000
  O5 O 0.89337 0.89253 0.06004 1.00000
  O6 O 0.50271 0.89228 0.66979 1.00000
  O7 O 0.47598 0.28598 0.19453 1.00000
  O8 O 0.56616 0.93544 0.52549 1.00000
  O9 O 0.51155 0.26037 0.34797 1.00000
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