Cs5Rb3O2

Alexandria ALEX

Alex-ID: agm005592002 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Cs5Rb3O2

Alex-ID

agm005592002

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

1,442.43

Å³

晶胞参数 a

8.2074

晶胞参数 b

16.5269

晶胞参数 c

14.0786

α 角

125.94

β 角

106.95

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs5Rb3O2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0922

eV/atom

形成能

-0.6694

eV/atom

校正后总能量

-47.5908

原始总能量

-44.7816

电子结构

间接带隙

0.0000

直接带隙

0.0403

费米能级态密度

7.0318

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_156_spg72

分解产物

Rb9O2 Cs3O Rb

计算时间

2023-06-26 22:20:02.394752

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: agm005592002).

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 agm005592002
data_agm005592002
_cell_length_a     8.20741
_cell_length_b     16.52686
_cell_length_c     14.07861
_cell_angle_alpha  125.94079
_cell_angle_beta   106.94687
_cell_angle_gamma  90.00000
_cell_volume       1442.42951
_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
  Cs1 Cs 0.25000 0.50000 0.00000 1.00000
  Cs2 Cs 0.75000 0.50000 0.00000 1.00000
  Cs3 Cs 0.07691 0.82691 0.65382 1.00000
  Cs4 Cs 0.42309 0.17309 0.34618 1.00000
  Cs5 Cs 0.92309 0.17309 0.34618 1.00000
  Cs6 Cs 0.57691 0.82691 0.65382 1.00000
  Cs7 Cs 0.92294 0.71598 0.84587 1.00000
  Cs8 Cs 0.07706 0.28402 0.15413 1.00000
  Cs9 Cs 0.42294 0.12989 0.84587 1.00000
  Cs10 Cs 0.57706 0.87011 0.15413 1.00000
  Rb1 Rb 0.25000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.00000 0.00000 1.00000
  Rb3 Rb 0.68122 0.49523 0.36244 1.00000
  Rb4 Rb 0.31878 0.50477 0.63756 1.00000
  Rb5 Rb 0.18122 0.86721 0.36244 1.00000
  Rb6 Rb 0.81878 0.13279 0.63756 1.00000
  O1 O 0.90529 0.85049 0.81058 1.00000
  O2 O 0.09471 0.14951 0.18942 1.00000
  O3 O 0.40529 0.96009 0.81058 1.00000
  O4 O 0.59471 0.03991 0.18942 1.00000

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