CuH4(IO4)2

Alexandria ALEX

Alex-ID: agm003239727 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CuH4(IO4)2

Alex-ID

agm003239727

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

370.51

Å³

晶胞参数 a

4.9779

晶胞参数 b

6.7120

晶胞参数 c

11.4522

α 角

75.54

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

CuH4(IO4)2

2.00 · 6.7%

8.00 · 26.7%

4.00 · 13.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-1.0307

eV/atom

校正后总能量

-150.6910

原始总能量

-139.4543

电子结构

间接带隙

0.7034

直接带隙

0.7034

费米能级态密度

-0.2140

总磁矩

1.9626

μB

其他信息

原型 ID

AB2C4D8_57_spg14

分解产物

Cu(IO3)2 H2O

计算时间

2021-12-23 20:01:24.101744

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: agm003239727).

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 agm003239727
data_agm003239727
_cell_length_a     4.97794
_cell_length_b     6.71196
_cell_length_c     11.45221
_cell_angle_alpha  75.53603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.51021
_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 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.39136 0.82014 0.92225 1.00000
  H2 H 0.10864 0.82014 0.42225 1.00000
  H3 H 0.24455 0.66315 0.53980 1.00000
  H4 H 0.74455 0.33685 0.96020 1.00000
  H5 H 0.25545 0.66315 0.03980 1.00000
  H6 H 0.75545 0.33685 0.46020 1.00000
  H7 H 0.89136 0.17986 0.57775 1.00000
  H8 H 0.60864 0.17986 0.07775 1.00000
  I1 I 0.84172 0.73716 0.76710 1.00000
  I2 I 0.65828 0.73716 0.26710 1.00000
  I3 I 0.34172 0.26284 0.73290 1.00000
  I4 I 0.15828 0.26284 0.23290 1.00000
  O1 O 0.65393 0.91947 0.83376 1.00000
  O2 O 0.21549 0.77577 0.96456 1.00000
  O3 O 0.84607 0.91947 0.33376 1.00000
  O4 O 0.69689 0.78597 0.61439 1.00000
  O5 O 0.28451 0.77577 0.46456 1.00000
  O6 O 0.65299 0.50355 0.83799 1.00000
  O7 O 0.80311 0.78597 0.11439 1.00000
  O8 O 0.15299 0.49645 0.66201 1.00000
  O9 O 0.84701 0.50355 0.33799 1.00000
  O10 O 0.19689 0.21403 0.88561 1.00000
  O11 O 0.34701 0.49645 0.16201 1.00000
  O12 O 0.71549 0.22423 0.53544 1.00000
  O13 O 0.30311 0.21403 0.38561 1.00000
  O14 O 0.15393 0.08053 0.66624 1.00000
  O15 O 0.78451 0.22423 0.03544 1.00000
  O16 O 0.34607 0.08053 0.16624 1.00000

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