Rb5US4

Alexandria ALEX

Alex-ID: agm003656830 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb5US4

Alex-ID

agm003656830

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

391.30

Å³

晶胞参数 a

4.3460

晶胞参数 b

9.2089

晶胞参数 c

10.1497

α 角

99.32

β 角

102.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb5US4

5.00 · 50.0%

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0929

eV/atom

形成能

-1.3216

eV/atom

校正后总能量

-45.8517

原始总能量

-43.1979

电子结构

间接带隙

0.0000

直接带隙

0.0092

费米能级态密度

4.0914

总磁矩

1.7957

μB

其他信息

原型 ID

AB4C5_220_spg12

分解产物

Rb2US3 US Rb2S

计算时间

2022-04-08 04:28:10.881895

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: agm003656830).

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 agm003656830
data_agm003656830
_cell_length_a     4.34605
_cell_length_b     9.20886
_cell_length_c     10.14967
_cell_angle_alpha  99.31789
_cell_angle_beta   102.36261
_cell_angle_gamma  90.00000
_cell_volume       391.30335
_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 0.84250 0.68439 0.68500 1.00000
  Rb2 Rb 0.82648 0.15915 0.65295 1.00000
  Rb3 Rb 0.17352 0.84085 0.34705 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.15750 0.31561 0.31500 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  S1 S 0.36503 0.93735 0.73007 1.00000
  S2 S 0.00552 0.80343 0.01104 1.00000
  S3 S 0.63497 0.06265 0.26993 1.00000
  S4 S 0.99448 0.19657 0.98896 1.00000

获取直接链接