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RbHSO4

Alexandria ALEX

Alex-ID: agm007654940 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式
RbHSO4
Alex-ID
agm007654940
元素数
4
位点数
28
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
440.75
ų
晶胞参数 a
4.5308
Å
晶胞参数 b
7.5309
Å
晶胞参数 c
12.9172
Å
α 角
90.00
°
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
RbHSO4
Rb
4.00 · 14.3%
H
4.00 · 14.3%
S
4.00 · 14.3%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-2.0752
eV/atom
校正后总能量
-170.7766
eV
原始总能量
-156.8861
eV

电子结构

间接带隙
5.4240
eV
直接带隙
5.4240
eV
费米能级态密度
0.0000
总磁矩
0.1565
μB

其他信息

原型 ID

ABCD4_177_spg19

分解产物

RbHSO4

计算时间

2025-01-26 04:23:39

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: agm007654940).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007654940
data_agm007654940
_cell_length_a     4.53084
_cell_length_b     7.53090
_cell_length_c     12.91720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.75216
_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 0.31454 0.45842 0.37666 1.00000
  Rb2 Rb 0.68546 0.95842 0.12334 1.00000
  Rb3 Rb 0.18546 0.54158 0.87666 1.00000
  Rb4 Rb 0.81454 0.04158 0.62334 1.00000
  H1 H 0.79396 0.85084 0.38433 1.00000
  H2 H 0.20604 0.35084 0.11567 1.00000
  H3 H 0.70604 0.14916 0.88433 1.00000
  H4 H 0.29396 0.64916 0.61567 1.00000
  S1 S 0.24010 0.96845 0.37471 1.00000
  S2 S 0.75990 0.46845 0.12529 1.00000
  S3 S 0.25990 0.03155 0.87471 1.00000
  S4 S 0.74010 0.53155 0.62529 1.00000
  O1 O 0.10588 0.06843 0.28987 1.00000
  O2 O 0.89412 0.56843 0.21013 1.00000
  O3 O 0.39412 0.93157 0.78987 1.00000
  O4 O 0.60588 0.43157 0.71013 1.00000
  O5 O 0.33492 0.07815 0.46235 1.00000
  O6 O 0.66508 0.57815 0.03765 1.00000
  O7 O 0.16508 0.92185 0.96235 1.00000
  O8 O 0.83492 0.42185 0.53765 1.00000
  O9 O 0.47894 0.84862 0.33784 1.00000
  O10 O 0.52106 0.34862 0.16216 1.00000
  O11 O 0.02106 0.15138 0.83784 1.00000
  O12 O 0.97894 0.65138 0.66216 1.00000
  O13 O 0.99586 0.83721 0.41998 1.00000
  O14 O 0.00414 0.33721 0.08002 1.00000
  O15 O 0.50414 0.16279 0.91998 1.00000
  O16 O 0.49586 0.66279 0.58002 1.00000
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