CsRb28

Alexandria ALEX

Alex-ID: agm017144308 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

CsRb28

Alex-ID

agm017144308

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

2,637.07

Å³

晶胞参数 a

15.0665

晶胞参数 b

14.9537

晶胞参数 c

15.1333

α 角

109.28

β 角

109.64

γ 角

109.11

组成

元素组成（原子分数）

组成信息

化学式

CsRb28

1.00 · 3.4%

28.00 · 96.6%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

0.0141

eV/atom

校正后总能量

-27.5394

原始总能量

-27.5394

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.1120

总磁矩

0.0000

μB

其他信息

原型 ID

AB28_1_spg8

分解产物

Rb Cs

计算时间

2024-12-20 09:36:01

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: agm017144308).

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 agm017144308
data_agm017144308
_cell_length_a     15.06654
_cell_length_b     14.95365
_cell_length_c     15.13326
_cell_angle_alpha  109.27991
_cell_angle_beta   109.63725
_cell_angle_gamma  109.10953
_cell_volume       2637.06671
_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 0.40514 0.72139 0.40489 1.00000
  Rb1 Rb 0.64590 0.64050 0.64629 1.00000
  Rb2 Rb 0.99969 0.00005 0.99951 1.00000
  Rb3 Rb 0.00119 0.36104 0.00163 1.00000
  Rb4 Rb 0.68543 0.27558 0.68501 1.00000
  Rb5 Rb 0.31507 0.00400 0.59572 1.00000
  Rb6 Rb 0.40683 0.40852 0.72318 1.00000
  Rb7 Rb 0.99916 0.59545 0.31715 1.00000
  Rb8 Rb 0.99750 0.99721 0.35752 1.00000
  Rb9 Rb 0.27688 0.68200 0.68324 1.00000
  Rb10 Rb 0.58968 0.31560 0.99834 1.00000
  Rb11 Rb 0.99898 0.31598 0.59021 1.00000
  Rb12 Rb 0.68350 0.68178 0.27695 1.00000
  Rb13 Rb 0.35813 0.99714 0.99785 1.00000
  Rb14 Rb 0.31686 0.59420 0.99903 1.00000
  Rb15 Rb 0.72395 0.40976 0.40761 1.00000
  Rb16 Rb 0.59661 0.00416 0.31524 1.00000
  Rb17 Rb 0.18729 0.82103 0.18697 1.00000
  Rb18 Rb 0.38257 0.18962 0.38240 1.00000
  Rb19 Rb 0.62630 0.00101 0.81248 1.00000
  Rb20 Rb 0.18029 0.36628 0.37203 1.00000
  Rb21 Rb 0.81008 0.62214 0.99989 1.00000
  Rb22 Rb 0.62624 0.81072 0.00163 1.00000
  Rb23 Rb 0.81311 0.19258 0.18790 1.00000
  Rb24 Rb 0.18794 0.19242 0.81397 1.00000
  Rb25 Rb 0.00189 0.81071 0.62685 1.00000
  Rb26 Rb 0.00023 0.62266 0.81039 1.00000
  Rb27 Rb 0.37165 0.36561 0.18020 1.00000
  Rb28 Rb 0.81190 0.00084 0.62590 1.00000

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