Rb7Cl3O2

Alexandria ALEX

Alex-ID: agm005598529 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Rb7Cl3O2

Alex-ID

agm005598529

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

413.71

Å³

晶胞参数 a

5.4155

晶胞参数 b

5.5635

晶胞参数 c

14.0103

α 角

101.45

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

Rb7Cl3O2

7.00 · 58.3%

3.00 · 25.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0612

eV/atom

形成能

-1.6504

eV/atom

校正后总能量

-40.2552

原始总能量

-38.8506

电子结构

间接带隙

0.5920

直接带隙

0.5974

费米能级态密度

-0.1426

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C7_120_spg65

分解产物

Rb8Cl2O3 Rb4Cl2O

计算时间

2023-06-13 13:13:08.336609

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: agm005598529).

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 agm005598529
data_agm005598529
_cell_length_a     5.41548
_cell_length_b     5.56347
_cell_length_c     14.01031
_cell_angle_alpha  101.45213
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.71020
_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 0.00000 0.40188 0.80377 1.00000
  Rb2 Rb 0.00000 0.80372 0.60743 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.59812 0.19623 1.00000
  Rb5 Rb 0.50000 0.09966 0.19932 1.00000
  Rb6 Rb 0.50000 0.90034 0.80068 1.00000
  Rb7 Rb 0.00000 0.19628 0.39257 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.68151 0.36303 1.00000
  Cl3 Cl 0.50000 0.31849 0.63697 1.00000
  O1 O 0.00000 0.89789 0.79578 1.00000
  O2 O 0.00000 0.10211 0.20422 1.00000

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