Co(IO4)2

Alexandria ALEX

Alex-ID: agm005245704 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Co(IO4)2

Alex-ID

agm005245704

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

286.59

Å³

晶胞参数 a

4.9098

晶胞参数 b

5.7355

晶胞参数 c

10.2123

α 角

89.38

β 角

85.28

γ 角

90.19

组成

元素组成（原子分数）

组成信息

化学式

Co(IO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1884

eV/atom

形成能

-0.6708

eV/atom

校正后总能量

-114.5364

原始总能量

-99.5518

电子结构

间接带隙

0.4238

直接带隙

0.4772

费米能级态密度

-0.0342

总磁矩

4.0109

μB

其他信息

原型 ID

AB2C8_4051_spg2

分解产物

CoO8 Co(IO3)2 I2O5

计算时间

2024-10-09 17:11:32

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: agm005245704).

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 agm005245704
data_agm005245704
_cell_length_a     4.90978
_cell_length_b     5.73553
_cell_length_c     10.21234
_cell_angle_alpha  89.37696
_cell_angle_beta   85.27820
_cell_angle_gamma  90.19190
_cell_volume       286.58637
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  I1 I 0.48883 0.72981 0.75556 1.00000
  I2 I 0.51117 0.27019 0.24444 1.00000
  I3 I 0.99216 0.25446 0.74807 1.00000
  I4 I 0.00784 0.74554 0.25193 1.00000
  O1 O 0.29114 0.75164 0.91273 1.00000
  O2 O 0.70886 0.24836 0.08727 1.00000
  O3 O 0.21495 0.02193 0.65338 1.00000
  O4 O 0.78505 0.97807 0.34662 1.00000
  O5 O 0.25209 0.49512 0.67595 1.00000
  O6 O 0.74791 0.50488 0.32405 1.00000
  O7 O 0.81888 0.75936 0.09753 1.00000
  O8 O 0.18112 0.24064 0.90247 1.00000
  O9 O 0.78391 0.00992 0.84769 1.00000
  O10 O 0.21609 0.99008 0.15231 1.00000
  O11 O 0.79342 0.23618 0.59987 1.00000
  O12 O 0.20658 0.76382 0.40013 1.00000
  O13 O 0.73558 0.49144 0.82513 1.00000
  O14 O 0.26442 0.50856 0.17487 1.00000
  O15 O 0.79785 0.78129 0.57684 1.00000
  O16 O 0.20215 0.21871 0.42316 1.00000

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