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CsIO3

Alexandria ALEX

Alex-ID: agm003705083 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
CsIO3
Alex-ID
agm003705083
元素数
3
位点数
10
空间群
P6_3mc (#186)
晶系
hexagonal
体积
276.17
ų
晶胞参数 a
7.1697
Å
晶胞参数 b
6.6708
Å
晶胞参数 c
6.6675
Å
α 角
120.00
°
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
CsIO3
Cs
2.00 · 20.0%
I
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0657
eV/atom
形成能
-1.3123
eV/atom
校正后总能量
-47.6853
eV
原始总能量
-43.4715
eV

电子结构

间接带隙
3.5124
eV
直接带隙
3.5278
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_12_spg194

分解产物

CsIO3

计算时间

2022-04-16 10:16:47.185546

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: agm003705083).

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 agm003705083
data_agm003705083
_cell_length_a     7.16969
_cell_length_b     6.67079
_cell_length_c     6.66754
_cell_angle_alpha  120.00010
_cell_angle_beta   89.99912
_cell_angle_gamma  90.00221
_cell_volume       276.16813
_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
  Cs1 Cs 0.86458 0.66620 0.33292 1.00000
  Cs2 Cs 0.36458 0.33377 0.66708 1.00000
  I1 I 0.07358 0.99990 0.99992 1.00000
  I2 I 0.57357 0.00010 0.00008 1.00000
  O1 O 0.68804 0.71624 0.85856 1.00000
  O2 O 0.18663 0.85702 0.71511 1.00000
  O3 O 0.18807 0.28376 0.14147 1.00000
  O4 O 0.68661 0.14301 0.28489 1.00000
  O5 O 0.18717 0.85755 0.14201 1.00000
  O6 O 0.68717 0.14243 0.85798 1.00000
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