Rb4Li(Se2O7)2

Alexandria ALEX

Alex-ID: agm005283435 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb4Li(Se2O7)2

Alex-ID

agm005283435

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

473.68

Å³

晶胞参数 a

7.7967

晶胞参数 b

8.0110

晶胞参数 c

8.1877

α 角

111.48

β 角

92.86

γ 角

84.57

组成

元素组成（原子分数）

组成信息

化学式

Rb4Li(Se2O7)2

4.00 · 17.4%

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.1010

eV/atom

形成能

-1.5499

eV/atom

校正后总能量

-124.8083

原始总能量

-114.9762

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

6.1029

总磁矩

1.0501

μB

其他信息

原型 ID

AB4C4D14_8_spg2

分解产物

Rb2Se2O7 Rb2SeO4 RbLiSeO4 SeO2

计算时间

2023-05-09 13:35:24.309108

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: agm005283435).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005283435
data_agm005283435
_cell_length_a     7.79671
_cell_length_b     8.01100
_cell_length_c     8.18773
_cell_angle_alpha  111.48142
_cell_angle_beta   92.86447
_cell_angle_gamma  84.56839
_cell_volume       473.67573
_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 0.65880 0.57343 0.76846 1.00000
  Rb2 Rb 0.82148 0.83741 0.36800 1.00000
  Rb3 Rb 0.34120 0.42657 0.23154 1.00000
  Rb4 Rb 0.17852 0.16259 0.63200 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.65172 0.11947 0.79916 1.00000
  Se2 Se 0.83887 0.31972 0.22994 1.00000
  Se3 Se 0.34828 0.88053 0.20084 1.00000
  Se4 Se 0.16113 0.68028 0.77006 1.00000
  O1 O 0.48636 0.27351 0.86819 1.00000
  O2 O 0.95639 0.45369 0.17445 1.00000
  O3 O 0.51364 0.72649 0.13181 1.00000
  O4 O 0.04361 0.54631 0.82555 1.00000
  O5 O 0.79336 0.18417 0.69382 1.00000
  O6 O 0.70004 0.43625 0.38847 1.00000
  O7 O 0.20664 0.81583 0.30618 1.00000
  O8 O 0.29996 0.56375 0.61153 1.00000
  O9 O 0.59278 0.91491 0.68481 1.00000
  O10 O 0.96705 0.15606 0.26857 1.00000
  O11 O 0.40722 0.08509 0.31519 1.00000
  O12 O 0.03295 0.84394 0.73143 1.00000
  O13 O 0.75630 0.10138 0.98931 1.00000
  O14 O 0.24370 0.89862 0.01069 1.00000

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