Rb5SbF3

Alexandria ALEX

Alex-ID: agm072686337 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Rb5SbF3

Alex-ID

agm072686337

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

298.31

Å³

晶胞参数 a

6.6561

晶胞参数 b

6.6561

晶胞参数 c

7.7747

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Rb5SbF3

5.00 · 55.6%

1.00 · 11.1%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.1230

eV/atom

形成能

-1.9337

eV/atom

校正后总能量

-30.6253

原始总能量

-30.6253

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.6970

总磁矩

1.0232

μB

其他信息

原型 ID

AB3C5_1064_spg191

分解产物

Rb5Sb4 Rb3Sb RbF

计算时间

2024-09-24 06:51:18.984541

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: agm072686337).

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 agm072686337
data_agm072686337
_cell_length_a     6.65615
_cell_length_b     6.65615
_cell_length_c     7.77475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.30642
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.66667 0.33333 0.74123 1.00000
  Rb3 Rb 0.33333 0.66667 0.25877 1.00000
  Rb4 Rb 0.33333 0.66667 0.74123 1.00000
  Rb5 Rb 0.66667 0.33333 0.25877 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.00000 0.50000 0.50000 1.00000

获取直接链接