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RbV2IO8

Alexandria ALEX

Alex-ID: agm004874876 · 空间群: C2/m (#12)

基础信息

化学式
RbV2IO8
Alex-ID
agm004874876
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
223.03
ų
晶胞参数 a
5.4258
Å
晶胞参数 b
5.4258
Å
晶胞参数 c
8.3916
Å
α 角
87.23
°
β 角
87.23
°
γ 角
64.73
°

组成

元素组成(原子分数)
组成信息
化学式
RbV2IO8
Rb
1.00 · 8.3%
V
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
-1.8849
eV/atom
校正后总能量
-83.0392
eV
原始总能量
-74.0568
eV

电子结构

间接带隙
2.0003
eV
直接带隙
2.3023
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_972_spg12

分解产物

RbV3O8 RbV2I3O13 Rb2I4O11

计算时间

2023-01-07 04:53:48.002205

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: agm004874876).

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 agm004874876
data_agm004874876
_cell_length_a     5.42577
_cell_length_b     5.42577
_cell_length_c     8.39158
_cell_angle_alpha  87.23441
_cell_angle_beta   87.23441
_cell_angle_gamma  64.72606
_cell_volume       223.02766
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.63170 0.63170 0.19889 1.00000
  V2 V 0.36830 0.36830 0.80111 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73180 0.22287 0.82214 1.00000
  O2 O 0.77634 0.77634 0.05030 1.00000
  O3 O 0.69122 0.69122 0.38029 1.00000
  O4 O 0.30878 0.30878 0.61971 1.00000
  O5 O 0.22366 0.22366 0.94970 1.00000
  O6 O 0.22287 0.73180 0.82214 1.00000
  O7 O 0.77713 0.26820 0.17786 1.00000
  O8 O 0.26820 0.77713 0.17786 1.00000
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