K2IO9

Alexandria ALEX

Alex-ID: agm005241510 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2IO9

Alex-ID

agm005241510

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

489.23

Å³

晶胞参数 a

8.0879

晶胞参数 b

7.9768

晶胞参数 c

9.2554

α 角

80.04

β 角

104.70

γ 角

122.01

组成

元素组成（原子分数）

组成信息

化学式

K2IO9

4.00 · 16.7%

2.00 · 8.3%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0592

eV/atom

形成能

-1.0595

eV/atom

校正后总能量

-122.1853

原始总能量

-109.5441

电子结构

间接带隙

0.2133

直接带隙

0.2240

费米能级态密度

4.6398

总磁矩

5.9905

μB

其他信息

原型 ID

AB2C9_196_spg2

分解产物

KO12 KIO3 KO4

计算时间

2023-05-10 15:39:17.268841

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: agm005241510).

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 agm005241510
data_agm005241510
_cell_length_a     8.08787
_cell_length_b     7.97678
_cell_length_c     9.25538
_cell_angle_alpha  80.03879
_cell_angle_beta   104.70084
_cell_angle_gamma  122.00684
_cell_volume       489.22775
_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
  K1 K 0.29228 0.75021 0.07047 1.00000
  K2 K 0.70772 0.24979 0.92953 1.00000
  K3 K 0.61407 0.82509 0.67418 1.00000
  K4 K 0.38593 0.17491 0.32582 1.00000
  I1 I 0.80492 0.73926 0.12937 1.00000
  I2 I 0.19508 0.26074 0.87063 1.00000
  O1 O 0.88871 0.61378 0.04906 1.00000
  O2 O 0.11129 0.38622 0.95094 1.00000
  O3 O 0.24382 0.09813 0.01182 1.00000
  O4 O 0.75618 0.90187 0.98818 1.00000
  O5 O 0.99121 0.87181 0.28527 1.00000
  O6 O 0.00879 0.12819 0.71473 1.00000
  O7 O 0.57424 0.56147 0.18853 1.00000
  O8 O 0.42576 0.43853 0.81147 1.00000
  O9 O 0.62484 0.10565 0.20511 1.00000
  O10 O 0.37516 0.89435 0.79489 1.00000
  O11 O 0.47510 0.85354 0.37253 1.00000
  O12 O 0.52490 0.14646 0.62747 1.00000
  O13 O 0.19255 0.37948 0.42577 1.00000
  O14 O 0.80745 0.62052 0.57423 1.00000
  O15 O 0.93175 0.57046 0.62806 1.00000
  O16 O 0.06825 0.42954 0.37194 1.00000
  O17 O 0.64884 0.98587 0.32284 1.00000
  O18 O 0.35116 0.01413 0.67716 1.00000

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