Cs2Ce(IO3)6

Alexandria ALEX

Alex-ID: agm020651407 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Cs2Ce(IO3)6

Alex-ID

agm020651407

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

534.13

Å³

晶胞参数 a

8.1900

晶胞参数 b

8.1900

晶胞参数 c

8.1900

α 角

97.44

β 角

97.44

γ 角

97.44

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ce(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

0.0000

eV/atom

形成能

-1.3726

eV/atom

校正后总能量

-143.2545

原始总能量

-130.6133

电子结构

间接带隙

1.5702

直接带隙

1.5729

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C6D18_3_spg148

分解产物

Cs2Ce(IO3)6

计算时间

2024-12-05 17:36:17

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: agm020651407).

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 agm020651407
data_agm020651407
_cell_length_a     8.18997
_cell_length_b     8.18997
_cell_length_c     8.18997
_cell_angle_alpha  97.43825
_cell_angle_beta   97.43825
_cell_angle_gamma  97.43825
_cell_volume       534.13393
_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 0.83603 0.83603 0.83603 1.00000
  Cs2 Cs 0.16397 0.16397 0.16397 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  I1 I 0.88391 0.29736 0.67066 1.00000
  I2 I 0.32934 0.11609 0.70264 1.00000
  I3 I 0.67066 0.88391 0.29736 1.00000
  I4 I 0.29736 0.67066 0.88391 1.00000
  I5 I 0.11609 0.70264 0.32934 1.00000
  I6 I 0.70264 0.32934 0.11609 1.00000
  O1 O 0.40255 0.26664 0.89025 1.00000
  O2 O 0.89025 0.40255 0.26664 1.00000
  O3 O 0.73336 0.10975 0.59745 1.00000
  O4 O 0.69746 0.10493 0.09694 1.00000
  O5 O 0.34938 0.26664 0.54819 1.00000
  O6 O 0.09694 0.69746 0.10493 1.00000
  O7 O 0.26664 0.89025 0.40255 1.00000
  O8 O 0.90306 0.30254 0.89507 1.00000
  O9 O 0.65062 0.73336 0.45181 1.00000
  O10 O 0.54819 0.34938 0.26664 1.00000
  O11 O 0.59745 0.73336 0.10975 1.00000
  O12 O 0.45181 0.65062 0.73336 1.00000
  O13 O 0.10975 0.59745 0.73336 1.00000
  O14 O 0.10493 0.09694 0.69746 1.00000
  O15 O 0.89507 0.90306 0.30254 1.00000
  O16 O 0.26664 0.54819 0.34938 1.00000
  O17 O 0.30254 0.89507 0.90306 1.00000
  O18 O 0.73336 0.45181 0.65062 1.00000

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