RbClO4

Alexandria ALEX

Alex-ID: agm005753797 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

RbClO4

Alex-ID

agm005753797

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

245.81

Å³

晶胞参数 a

5.3651

晶胞参数 b

5.7742

晶胞参数 c

9.2627

α 角

102.93

β 角

90.00

γ 角

117.70

组成

元素组成（原子分数）

组成信息

化学式

RbClO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1880

eV/atom

形成能

-1.0038

eV/atom

校正后总能量

-56.1539

原始总能量

-50.5355

电子结构

间接带隙

0.2118

直接带隙

0.2442

费米能级态密度

2.2132

总磁矩

4.0759

μB

其他信息

原型 ID

ABC4_3382_spg5

分解产物

RbClO4

计算时间

2023-08-05 04:42:07.438475

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: agm005753797).

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 agm005753797
data_agm005753797
_cell_length_a     5.36512
_cell_length_b     5.77419
_cell_length_c     9.26270
_cell_angle_alpha  102.93274
_cell_angle_beta   89.99981
_cell_angle_gamma  117.69969
_cell_volume       245.81491
_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 0.25513 0.00011 0.25010 1.00000
  Rb2 Rb 0.84109 0.99998 0.75001 1.00000
  Cl1 Cl 0.58828 0.47287 0.98186 1.00000
  Cl2 Cl 0.11545 0.52727 0.51817 1.00000
  O1 O 0.95419 0.38594 0.15837 1.00000
  O2 O 0.56803 0.61396 0.34145 1.00000
  O3 O 0.80209 0.53593 0.86704 1.00000
  O4 O 0.26602 0.46380 0.63281 1.00000
  O5 O 0.21532 0.83182 0.54254 1.00000
  O6 O 0.38307 0.16840 0.95767 1.00000
  O7 O 0.69182 0.87194 0.38649 1.00000
  O8 O 0.81952 0.12798 0.11350 1.00000

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