Cu(IO3)2

Alexandria ALEX

Alex-ID: agm005653261 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cu(IO3)2

Alex-ID

agm005653261

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

416.22

Å³

晶胞参数 a

5.3786

晶胞参数 b

9.5502

晶胞参数 c

9.7051

α 角

123.32

β 角

87.67

γ 角

91.29

组成

元素组成（原子分数）

组成信息

化学式

Cu(IO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0115

eV/atom

形成能

-0.7949

eV/atom

校正后总能量

-132.4911

原始总能量

-119.8499

电子结构

间接带隙

0.3897

直接带隙

0.4198

费米能级态密度

0.3074

总磁矩

2.9461

μB

其他信息

原型 ID

AB2C6_119_spg150

分解产物

Cu(IO3)2

计算时间

2023-07-09 06:09:39.641624

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: agm005653261).

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 agm005653261
data_agm005653261
_cell_length_a     5.37864
_cell_length_b     9.55017
_cell_length_c     9.70507
_cell_angle_alpha  123.32045
_cell_angle_beta   87.66736
_cell_angle_gamma  91.28961
_cell_volume       416.22334
_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
  Cu1 Cu 0.56498 0.33577 0.66640 1.00000
  Cu2 Cu 0.97522 0.99056 0.98900 1.00000
  Cu3 Cu 0.48476 0.67629 0.34198 1.00000
  I1 I 0.96828 0.65149 0.68128 1.00000
  I2 I 0.48389 0.35178 0.33629 1.00000
  I3 I 0.95012 0.02552 0.33093 1.00000
  I4 I 0.45730 0.66903 0.02216 1.00000
  I5 I 0.50988 0.99616 0.65849 1.00000
  I6 I 0.99979 0.30966 0.97574 1.00000
  O1 O 0.15962 0.77139 0.87128 1.00000
  O2 O 0.77521 0.54326 0.75851 1.00000
  O3 O 0.30920 0.40839 0.52698 1.00000
  O4 O 0.33342 0.45586 0.86400 1.00000
  O5 O 0.77472 0.22775 0.45947 1.00000
  O6 O 0.13987 0.08625 0.20525 1.00000
  O7 O 0.83374 0.23370 0.78569 1.00000
  O8 O 0.72170 0.92272 0.17026 1.00000
  O9 O 0.37107 0.13061 0.59869 1.00000
  O10 O 0.23498 0.14282 0.90228 1.00000
  O11 O 0.20520 0.74500 0.17910 1.00000
  O12 O 0.70734 0.87704 0.46086 1.00000
  O13 O 0.64673 0.59025 0.12370 1.00000
  O14 O 0.29069 0.81378 0.55623 1.00000
  O15 O 0.78350 0.85078 0.77973 1.00000
  O16 O 0.29793 0.46272 0.26506 1.00000
  O17 O 0.71554 0.52289 0.42787 1.00000
  O18 O 0.80532 0.20852 0.06271 1.00000

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