K4Cu(IO10)2

Alexandria ALEX

Alex-ID: agm005279965 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K4Cu(IO10)2

Alex-ID

agm005279965

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

942.09

Å³

晶胞参数 a

7.7608

晶胞参数 b

11.5280

晶胞参数 c

11.6924

α 角

90.00

β 角

115.76

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K4Cu(IO10)2

8.00 · 14.8%

2.00 · 3.7%

4.00 · 7.4%

40.00 · 74.1%

能量与稳定性

凸包上方能量

0.0656

eV/atom

形成能

-1.0181

eV/atom

校正后总能量

-276.6428

原始总能量

-248.5512

电子结构

间接带隙

0.1719

直接带隙

0.1866

费米能级态密度

9.6432

总磁矩

5.4339

μB

其他信息

原型 ID

AB2C4D20_7_spg14

分解产物

Cu5O6 KO12 KIO3 KO4

计算时间

2023-05-03 07:11:40.889484

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: agm005279965).

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 agm005279965
data_agm005279965
_cell_length_a     7.76084
_cell_length_b     11.52796
_cell_length_c     11.69240
_cell_angle_alpha  90.00000
_cell_angle_beta   115.76362
_cell_angle_gamma  90.00000
_cell_volume       942.09467
_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 0.45982 0.79558 0.78538 1.00000
  K2 K 0.45982 0.70442 0.28538 1.00000
  K3 K 0.54018 0.20442 0.21462 1.00000
  K4 K 0.54018 0.29558 0.71462 1.00000
  K5 K 0.94979 0.54531 0.15050 1.00000
  K6 K 0.94979 0.95469 0.65050 1.00000
  K7 K 0.05021 0.45469 0.84950 1.00000
  K8 K 0.05021 0.04531 0.34950 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.03051 0.74248 0.44131 1.00000
  I2 I 0.03051 0.75752 0.94131 1.00000
  I3 I 0.96949 0.25752 0.55869 1.00000
  I4 I 0.96949 0.24248 0.05869 1.00000
  O1 O 0.52006 0.55793 0.94728 1.00000
  O2 O 0.52006 0.94207 0.44728 1.00000
  O3 O 0.47994 0.44207 0.05272 1.00000
  O4 O 0.47994 0.05792 0.55272 1.00000
  O5 O 0.60849 0.59296 0.64114 1.00000
  O6 O 0.60849 0.90704 0.14114 1.00000
  O7 O 0.39151 0.40704 0.35886 1.00000
  O8 O 0.39151 0.09296 0.85886 1.00000
  O9 O 0.18778 0.85343 0.54814 1.00000
  O10 O 0.18778 0.64657 0.04814 1.00000
  O11 O 0.81222 0.14657 0.45186 1.00000
  O12 O 0.81222 0.35343 0.95186 1.00000
  O13 O 0.88546 0.59874 0.36454 1.00000
  O14 O 0.88546 0.90126 0.86454 1.00000
  O15 O 0.11454 0.40126 0.63546 1.00000
  O16 O 0.11454 0.09874 0.13546 1.00000
  O17 O 0.14074 0.86944 0.07693 1.00000
  O18 O 0.14074 0.63056 0.57693 1.00000
  O19 O 0.85926 0.13056 0.92307 1.00000
  O20 O 0.85926 0.36944 0.42307 1.00000
  O21 O 0.09890 0.75748 0.31221 1.00000
  O22 O 0.09890 0.74252 0.81221 1.00000
  O23 O 0.90110 0.24252 0.68779 1.00000
  O24 O 0.90110 0.25748 0.18779 1.00000
  O25 O 0.80995 0.68162 0.91086 1.00000
  O26 O 0.80995 0.81838 0.41086 1.00000
  O27 O 0.19005 0.31838 0.08914 1.00000
  O28 O 0.19005 0.18162 0.58914 1.00000
  O29 O 0.31402 0.99631 0.87752 1.00000
  O30 O 0.31402 0.50369 0.37752 1.00000
  O31 O 0.68598 0.00369 0.12248 1.00000
  O32 O 0.68598 0.49631 0.62248 1.00000
  O33 O 0.44667 0.52708 0.83400 1.00000
  O34 O 0.44667 0.97292 0.33400 1.00000
  O35 O 0.55333 0.47292 0.16600 1.00000
  O36 O 0.55333 0.02708 0.66600 1.00000
  O37 O 0.55549 0.82962 0.05063 1.00000
  O38 O 0.55549 0.67038 0.55063 1.00000
  O39 O 0.44451 0.17038 0.94937 1.00000
  O40 O 0.44451 0.32962 0.44937 1.00000

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