Rb2Ba8Li(Sb3O)2

Alexandria ALEX

Alex-ID: agm005268243 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式

Rb2Ba8Li(Sb3O)2

Alex-ID

agm005268243

元素数

位点数

空间群

Fmm2 (#42)

晶系

orthorhombic

体积

715.34

Å³

晶胞参数 a

10.7501

晶胞参数 b

10.6303

晶胞参数 c

9.1787

α 角

65.25

β 角

63.90

γ 角

50.84

组成

元素组成（原子分数）

组成信息

化学式

Rb2Ba8Li(Sb3O)2

2.00 · 10.5%

8.00 · 42.1%

1.00 · 5.3%

6.00 · 31.6%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.0839

eV/atom

形成能

-1.2569

eV/atom

校正后总能量

-77.7631

原始总能量

-76.3585

电子结构

间接带隙

0.0000

直接带隙

0.2867

费米能级态密度

2.1984

总磁矩

0.8476

μB

其他信息

原型 ID

AB2C2D6E8_15_spg42

分解产物

RbBaSb BaLiSb RbBa4Sb3O Ba4Sb2O Li2O

计算时间

2023-05-07 21:31:50.363261

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: agm005268243).

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 agm005268243
data_agm005268243
_cell_length_a     10.75014
_cell_length_b     10.63029
_cell_length_c     9.17872
_cell_angle_alpha  65.25412
_cell_angle_beta   63.90279
_cell_angle_gamma  50.84310
_cell_volume       715.33748
_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 0.00066 0.99934 0.48885 1.00000
  Rb2 Rb 0.48885 0.51115 0.00066 1.00000
  Ba1 Ba 0.20109 0.50348 0.80707 1.00000
  Ba2 Ba 0.51164 0.19293 0.49652 1.00000
  Ba3 Ba 0.49652 0.79891 0.51164 1.00000
  Ba4 Ba 0.67154 0.97864 0.02136 1.00000
  Ba5 Ba 0.80707 0.48836 0.20109 1.00000
  Ba6 Ba 0.99865 0.69668 0.30332 1.00000
  Ba7 Ba 0.30332 0.00135 0.99865 1.00000
  Ba8 Ba 0.02136 0.32846 0.67154 1.00000
  Li1 Li 0.82130 0.17870 0.82130 1.00000
  Sb1 Sb 0.10617 0.89383 0.87782 1.00000
  Sb2 Sb 0.37035 0.62965 0.37035 1.00000
  Sb3 Sb 0.87782 0.12218 0.10617 1.00000
  Sb4 Sb 0.62300 0.37700 0.62300 1.00000
  Sb5 Sb 0.24872 0.25128 0.24872 1.00000
  Sb6 Sb 0.74872 0.75128 0.74872 1.00000
  O1 O 0.74968 0.73931 0.26069 1.00000
  O2 O 0.26069 0.25032 0.74968 1.00000

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