RbHSO4

Alexandria ALEX

Alex-ID: agm007654968 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbHSO4

Alex-ID

agm007654968

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

331.58

Å³

晶胞参数 a

4.5438

晶胞参数 b

7.5602

晶胞参数 c

10.5776

α 角

110.90

β 角

101.77

γ 角

89.31

组成

元素组成（原子分数）

组成信息

化学式

RbHSO4

3.00 · 14.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0757

eV/atom

校正后总能量

-128.0917

原始总能量

-117.6738

电子结构

间接带隙

5.3956

直接带隙

5.3956

费米能级态密度

0.0000

总磁矩

0.0738

μB

其他信息

原型 ID

ABCD4_178_spg1

分解产物

RbHSO4

计算时间

2024-12-03 07:56:34

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: agm007654968).

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 agm007654968
data_agm007654968
_cell_length_a     4.54380
_cell_length_b     7.56024
_cell_length_c     10.57759
_cell_angle_alpha  110.89875
_cell_angle_beta   101.77316
_cell_angle_gamma  89.30888
_cell_volume       331.58450
_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 0.99848 0.49853 0.00071 1.00000
  Rb2 Rb 0.41703 0.91396 0.66891 1.00000
  Rb3 Rb 0.58612 0.24620 0.33064 1.00000
  H1 H 0.44613 0.90024 0.00543 1.00000
  H2 H 0.87181 0.52933 0.68119 1.00000
  H3 H 0.12742 0.84964 0.31958 1.00000
  S1 S 0.99029 0.01161 0.99748 1.00000
  S2 S 0.31028 0.40458 0.66520 1.00000
  S3 S 0.69241 0.74070 0.33506 1.00000
  O1 O 0.72943 0.86943 0.94743 1.00000
  O2 O 0.26431 0.90554 0.05140 1.00000
  O3 O 0.06159 0.06135 0.88483 1.00000
  O4 O 0.95712 0.17647 0.11826 1.00000
  O5 O 0.52664 0.50214 0.61929 1.00000
  O6 O 0.47194 0.88440 0.38079 1.00000
  O7 O 0.12487 0.25249 0.54891 1.00000
  O8 O 0.88062 0.70362 0.45147 1.00000
  O9 O 0.09492 0.56505 0.72874 1.00000
  O10 O 0.90376 0.83780 0.27175 1.00000
  O11 O 0.45884 0.34737 0.77988 1.00000
  O12 O 0.54811 0.56998 0.22026 1.00000

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