Cs2Al(IO3)6

Alexandria ALEX

Alex-ID: agm020409604 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Cs2Al(IO3)6

Alex-ID

agm020409604

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

474.44

Å³

晶胞参数 a

7.8686

晶胞参数 b

7.8686

晶胞参数 c

7.8686

α 角

97.24

β 角

97.24

γ 角

97.24

组成

元素组成（原子分数）

组成信息

化学式

Cs2Al(IO3)6

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0324

eV/atom

形成能

-1.2242

eV/atom

校正后总能量

-137.0609

原始总能量

-124.4196

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.0817

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C6D18_3_spg148

分解产物

Cs2I4O11 CsO12 Al(IO3)3 Al2O3

计算时间

2024-12-28 14:26:45

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: agm020409604).

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 agm020409604
data_agm020409604
_cell_length_a     7.86862
_cell_length_b     7.86862
_cell_length_c     7.86862
_cell_angle_alpha  97.23945
_cell_angle_beta   97.23945
_cell_angle_gamma  97.23945
_cell_volume       474.44114
_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 0.66459 0.66459 0.66459 1.00000
  Cs2 Cs 0.33541 0.33541 0.33541 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  I1 I 0.19628 0.64781 0.83973 1.00000
  I2 I 0.80372 0.35219 0.16027 1.00000
  I3 I 0.16027 0.80372 0.35219 1.00000
  I4 I 0.83973 0.19628 0.64781 1.00000
  I5 I 0.64781 0.83973 0.19628 1.00000
  I6 I 0.35219 0.16027 0.80372 1.00000
  O1 O 0.04469 0.81079 0.84073 1.00000
  O2 O 0.95531 0.18921 0.15927 1.00000
  O3 O 0.39930 0.79863 0.90109 1.00000
  O4 O 0.60070 0.20137 0.09891 1.00000
  O5 O 0.18582 0.60983 0.60538 1.00000
  O6 O 0.81418 0.39017 0.39462 1.00000
  O7 O 0.39462 0.81418 0.39017 1.00000
  O8 O 0.60538 0.18582 0.60983 1.00000
  O9 O 0.15927 0.95531 0.18921 1.00000
  O10 O 0.84073 0.04469 0.81079 1.00000
  O11 O 0.09891 0.60070 0.20137 1.00000
  O12 O 0.90109 0.39930 0.79863 1.00000
  O13 O 0.60983 0.60538 0.18582 1.00000
  O14 O 0.39017 0.39462 0.81418 1.00000
  O15 O 0.79863 0.90109 0.39930 1.00000
  O16 O 0.20137 0.09891 0.60070 1.00000
  O17 O 0.81079 0.84073 0.04469 1.00000
  O18 O 0.18921 0.15927 0.95531 1.00000

获取直接链接