Rb(AlSb)3

Alexandria ALEX

Alex-ID: agm005961391 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

Rb(AlSb)3

Alex-ID

agm005961391

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

466.22

Å³

晶胞参数 a

5.0416

晶胞参数 b

10.3334

晶胞参数 c

10.3334

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb(AlSb)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1518

eV/atom

形成能

-0.1053

eV/atom

校正后总能量

-50.6166

原始总能量

-50.6166

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3667

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_174_spg176

分解产物

Rb3Al3Sb4 AlSb Al

计算时间

2023-08-07 17:50:05.220277

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: agm005961391).

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 agm005961391
data_agm005961391
_cell_length_a     5.04161
_cell_length_b     10.33343
_cell_length_c     10.33341
_cell_angle_alpha  120.00021
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.21538
_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 0.25000 0.66667 0.33333 1.00000
  Rb2 Rb 0.75000 0.33333 0.66667 1.00000
  Al1 Al 0.25000 0.59533 0.94189 1.00000
  Al2 Al 0.25000 0.05811 0.65344 1.00000
  Al3 Al 0.25000 0.34656 0.40467 1.00000
  Al4 Al 0.75000 0.40467 0.05811 1.00000
  Al5 Al 0.75000 0.94189 0.34656 1.00000
  Al6 Al 0.75000 0.65344 0.59533 1.00000
  Sb1 Sb 0.25000 0.07426 0.39203 1.00000
  Sb2 Sb 0.25000 0.60796 0.68222 1.00000
  Sb3 Sb 0.25000 0.31778 0.92574 1.00000
  Sb4 Sb 0.75000 0.92574 0.60797 1.00000
  Sb5 Sb 0.75000 0.39204 0.31778 1.00000
  Sb6 Sb 0.75000 0.68222 0.07426 1.00000

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