Rb2Li(OsO3)2

Alexandria ALEX

Alex-ID: agm005278209 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Rb2Li(OsO3)2

Alex-ID

agm005278209

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

167.71

Å³

晶胞参数 a

7.1487

晶胞参数 b

7.1487

晶胞参数 c

7.1487

α 角

45.24

β 角

45.24

γ 角

45.24

组成

元素组成（原子分数）

组成信息

化学式

Rb2Li(OsO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1555

eV/atom

形成能

-1.5818

eV/atom

校正后总能量

-73.4577

原始总能量

-69.2439

电子结构

间接带隙

0.0900

直接带隙

0.1074

费米能级态密度

5.1816

总磁矩

1.0368

μB

其他信息

原型 ID

AB2C2D6_146_spg148

分解产物

Rb3(OsO4)2 Rb2OsO4 Li5OsO6 Os

计算时间

2023-04-21 10:18:01.630980

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: agm005278209).

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 agm005278209
data_agm005278209
_cell_length_a     7.14867
_cell_length_b     7.14867
_cell_length_c     7.14867
_cell_angle_alpha  45.23690
_cell_angle_beta   45.23690
_cell_angle_gamma  45.23690
_cell_volume       167.71341
_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 0.15490 0.15490 0.15490 1.00000
  Rb2 Rb 0.84510 0.84510 0.84510 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33465 0.33465 0.33465 1.00000
  Os2 Os 0.66535 0.66535 0.66535 1.00000
  O1 O 0.56943 0.94964 0.32104 1.00000
  O2 O 0.94964 0.32104 0.56943 1.00000
  O3 O 0.32104 0.56943 0.94964 1.00000
  O4 O 0.43057 0.05036 0.67896 1.00000
  O5 O 0.67896 0.43057 0.05036 1.00000
  O6 O 0.05036 0.67896 0.43057 1.00000

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