Ce(IO3)4

Alexandria ALEX

Alex-ID: agm003242568 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Ce(IO3)4

Alex-ID

agm003242568

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

568.19

Å³

晶胞参数 a

10.2723

晶胞参数 b

10.2723

晶胞参数 c

5.3847

α 角

90.00

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

Ce(IO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3285

eV/atom

校正后总能量

-188.4346

原始总能量

-171.5797

电子结构

间接带隙

1.4823

直接带隙

1.4823

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C12_35_spg86

分解产物

Ce(IO3)4

计算时间

2021-12-26 16:57:59.496090

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: agm003242568).

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 agm003242568
data_agm003242568
_cell_length_a     10.27227
_cell_length_b     10.27227
_cell_length_c     5.38468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.18799
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  I1 I 0.00186 0.27051 0.53534 1.00000
  I2 I 0.77051 0.49814 0.03534 1.00000
  I3 I 0.22949 0.50186 0.03534 1.00000
  I4 I 0.99814 0.72949 0.53534 1.00000
  I5 I 0.49814 0.22949 0.96466 1.00000
  I6 I 0.72949 0.00186 0.46466 1.00000
  I7 I 0.27051 0.99814 0.46466 1.00000
  I8 I 0.50186 0.77051 0.96466 1.00000
  O1 O 0.07025 0.14933 0.31331 1.00000
  O2 O 0.64933 0.42975 0.81331 1.00000
  O3 O 0.35067 0.57025 0.81331 1.00000
  O4 O 0.92975 0.85067 0.31331 1.00000
  O5 O 0.42975 0.35067 0.18669 1.00000
  O6 O 0.85067 0.07025 0.68669 1.00000
  O7 O 0.14933 0.92975 0.68669 1.00000
  O8 O 0.57025 0.64933 0.18669 1.00000
  O9 O 0.07626 0.19364 0.81059 1.00000
  O10 O 0.69364 0.42374 0.31059 1.00000
  O11 O 0.61878 0.89993 0.00752 1.00000
  O12 O 0.39993 0.88122 0.50752 1.00000
  O13 O 0.60007 0.11878 0.50752 1.00000
  O14 O 0.38122 0.10007 0.00752 1.00000
  O15 O 0.88122 0.60007 0.49248 1.00000
  O16 O 0.10007 0.61878 0.99248 1.00000
  O17 O 0.89993 0.38122 0.99248 1.00000
  O18 O 0.11878 0.39993 0.49248 1.00000
  O19 O 0.57626 0.69364 0.68941 1.00000
  O20 O 0.19364 0.92374 0.18941 1.00000
  O21 O 0.80636 0.07626 0.18941 1.00000
  O22 O 0.42374 0.30636 0.68941 1.00000
  O23 O 0.92374 0.80636 0.81059 1.00000
  O24 O 0.30636 0.57626 0.31059 1.00000

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