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Ag(IO3)2

Alexandria ALEX

Alex-ID: agm005653657 · 空间群: C2/c (#15)

基础信息

化学式
Ag(IO3)2
Alex-ID
agm005653657
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
345.37
ų
晶胞参数 a
7.6538
Å
晶胞参数 b
7.6538
Å
晶胞参数 c
7.6646
Å
α 角
111.84
°
β 角
109.14
°
γ 角
107.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ag(IO3)2
Ag
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-0.6609
eV/atom
校正后总能量
-83.2969
eV
原始总能量
-74.8694
eV

电子结构

间接带隙
0.2847
eV
直接带隙
0.3043
eV
费米能级态密度
2.7262
总磁矩
2.0614
μB

其他信息

原型 ID

AB2C6_2995_spg15

分解产物

AgIO3 AgI3O8 AgO5

计算时间

2023-07-09 02:22:47.203633

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: agm005653657).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005653657
data_agm005653657
_cell_length_a     7.65384
_cell_length_b     7.65385
_cell_length_c     7.66463
_cell_angle_alpha  111.83997
_cell_angle_beta   109.13991
_cell_angle_gamma  107.40496
_cell_volume       345.37038
_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
  Ag1 Ag 0.34928 0.09928 0.25000 1.00000
  Ag2 Ag 0.65072 0.90072 0.75000 1.00000
  I1 I 0.47368 0.28290 0.77477 1.00000
  I2 I 0.00813 0.69891 0.72523 1.00000
  I3 I 0.52632 0.71710 0.22523 1.00000
  I4 I 0.99187 0.30109 0.27477 1.00000
  O1 O 0.61450 0.18195 0.92805 1.00000
  O2 O 0.75389 0.68645 0.57195 1.00000
  O3 O 0.38550 0.81805 0.07195 1.00000
  O4 O 0.24611 0.31355 0.42805 1.00000
  O5 O 0.57326 0.22733 0.58008 1.00000
  O6 O 0.14724 0.99318 0.91992 1.00000
  O7 O 0.42674 0.77267 0.41992 1.00000
  O8 O 0.85276 0.00682 0.08008 1.00000
  O9 O 0.65664 0.56920 0.94890 1.00000
  O10 O 0.12030 0.70775 0.55110 1.00000
  O11 O 0.34336 0.43080 0.05110 1.00000
  O12 O 0.87970 0.29225 0.44890 1.00000
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