Rb4BeSb2

Alexandria ALEX

Alex-ID: agm002201336 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Rb4BeSb2

Alex-ID

agm002201336

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

323.71

Å³

晶胞参数 a

6.2378

晶胞参数 b

6.2378

晶胞参数 c

10.2590

α 角

72.33

β 角

72.33

γ 角

59.98

组成

元素组成（原子分数）

组成信息

化学式

Rb4BeSb2

2.00 · 28.6%

4.00 · 57.1%

1.00 · 14.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3354

eV/atom

校正后总能量

-18.1889

原始总能量

-18.1889

电子结构

间接带隙

0.9138

直接带隙

0.9717

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_153_spg166

分解产物

Rb4BeSb2

计算时间

2018-06-29 17:19:54

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: agm002201336).

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 agm002201336
data_agm002201336
_cell_length_a     6.23783
_cell_length_b     6.23783
_cell_length_c     10.25895
_cell_angle_alpha  72.33038
_cell_angle_beta   72.33038
_cell_angle_gamma  59.98038
_cell_volume       323.71368
_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
  Sb1 Sb 0.92026 0.92026 0.23897 1.00000
  Sb2 Sb 0.07974 0.07974 0.76103 1.00000
  Rb1 Rb 0.62865 0.62865 0.11384 1.00000
  Rb2 Rb 0.37135 0.37135 0.88616 1.00000
  Rb3 Rb 0.20873 0.20873 0.37373 1.00000
  Rb4 Rb 0.79127 0.79127 0.62627 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000

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