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RbAs(IO4)2

Alexandria ALEX

Alex-ID: agm004874843 · 空间群: C2/m (#12)

基础信息

化学式
RbAs(IO4)2
Alex-ID
agm004874843
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
208.05
ų
晶胞参数 a
5.4993
Å
晶胞参数 b
6.6611
Å
晶胞参数 c
7.8317
Å
α 角
53.58
°
β 角
69.45
°
γ 角
65.62
°

组成

元素组成(原子分数)
组成信息
化学式
RbAs(IO4)2
Rb
1.00 · 8.3%
As
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1512
eV/atom
形成能
-1.1090
eV/atom
校正后总能量
-61.6912
eV
原始总能量
-56.0729
eV

电子结构

间接带隙
2.1801
eV
直接带隙
2.2769
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_899_spg12

分解产物

As2O5 Rb2I4O11

计算时间

2023-01-01 22:25:15.078602

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: agm004874843).

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 agm004874843
data_agm004874843
_cell_length_a     5.49926
_cell_length_b     6.66113
_cell_length_c     7.83172
_cell_angle_alpha  53.57625
_cell_angle_beta   69.44605
_cell_angle_gamma  65.61992
_cell_volume       208.04693
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29018 0.25799 0.16166 1.00000
  I2 I 0.70982 0.74201 0.83834 1.00000
  O1 O 0.92923 0.32462 0.81692 1.00000
  O2 O 0.68471 0.50851 0.12206 1.00000
  O3 O 0.07077 0.67538 0.18308 1.00000
  O4 O 0.31529 0.49149 0.87794 1.00000
  O5 O 0.63491 0.02363 0.19823 1.00000
  O6 O 0.36509 0.97637 0.80177 1.00000
  O7 O 0.14323 0.02363 0.19823 1.00000
  O8 O 0.85677 0.97637 0.80177 1.00000
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