RbSO4

Alexandria ALEX

Alex-ID: agm003230656 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

RbSO4

Alex-ID

agm003230656

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

418.35

Å³

晶胞参数 a

7.7869

晶胞参数 b

7.7582

晶胞参数 c

7.9271

α 角

60.88

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

RbSO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0942

eV/atom

形成能

-2.0012

eV/atom

校正后总能量

-147.7411

原始总能量

-133.8506

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

26.0489

总磁矩

4.0425

μB

其他信息

原型 ID

ABC4_889_spg141

分解产物

SO12 RbO12 Rb2S2O7

计算时间

2021-12-11 12:58:14.866728

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: agm003230656).

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 agm003230656
data_agm003230656
_cell_length_a     7.78694
_cell_length_b     7.75821
_cell_length_c     7.92711
_cell_angle_alpha  60.87690
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.35400
_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 0.49356 0.24988 0.00005 1.00000
  Rb2 Rb 0.99356 0.75012 0.99995 1.00000
  Rb3 Rb 0.74309 0.24985 0.50013 1.00000
  Rb4 Rb 0.24309 0.75015 0.49987 1.00000
  S1 S 0.99444 0.25034 0.99987 1.00000
  S2 S 0.49444 0.74966 0.00013 1.00000
  S3 S 0.24204 0.25007 0.50007 1.00000
  S4 S 0.74204 0.74993 0.49993 1.00000
  O1 O 0.88359 0.30081 0.12231 1.00000
  O2 O 0.38359 0.69919 0.87769 1.00000
  O3 O 0.10484 0.42268 0.87674 1.00000
  O4 O 0.60484 0.57732 0.12326 1.00000
  O5 O 0.88339 0.19946 0.87786 1.00000
  O6 O 0.38339 0.80054 0.12214 1.00000
  O7 O 0.10530 0.07832 0.12263 1.00000
  O8 O 0.60530 0.92168 0.87737 1.00000
  O9 O 0.35294 0.19933 0.37784 1.00000
  O10 O 0.85294 0.80067 0.62216 1.00000
  O11 O 0.35308 0.30036 0.62250 1.00000
  O12 O 0.85308 0.69964 0.37750 1.00000
  O13 O 0.13116 0.07805 0.62278 1.00000
  O14 O 0.63116 0.92195 0.37722 1.00000
  O15 O 0.13166 0.42249 0.37713 1.00000
  O16 O 0.63166 0.57751 0.62287 1.00000

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