导航

HEAS Data Platform · 材料科学计算数据库

RbV(AsO4)2

Alexandria ALEX

Alex-ID: agm004874846 · 空间群: R-3m (#166)

基础信息

化学式
RbV(AsO4)2
Alex-ID
agm004874846
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
224.65
ų
晶胞参数 a
5.3785
Å
晶胞参数 b
5.3785
Å
晶胞参数 c
9.4895
Å
α 角
73.54
°
β 角
73.54
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbV(AsO4)2
Rb
1.00 · 8.3%
V
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0928
eV/atom
形成能
-1.8640
eV/atom
校正后总能量
-81.4184
eV
原始总能量
-74.1181
eV

电子结构

间接带隙
1.3459
eV
直接带隙
1.3549
eV
费米能级态密度
-0.0023
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_324_spg148

分解产物

Rb2V2As2O11 VAsO5 RbAs3O8

计算时间

2023-01-07 06:02:52.260727

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: agm004874846).

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 agm004874846
data_agm004874846
_cell_length_a     5.37853
_cell_length_b     5.37853
_cell_length_c     9.48947
_cell_angle_alpha  73.53708
_cell_angle_beta   73.53708
_cell_angle_gamma  60.00000
_cell_volume       224.64925
_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 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  As1 As 0.76793 0.76793 0.69622 1.00000
  As2 As 0.23207 0.23207 0.30378 1.00000
  O1 O 0.70615 0.70615 0.88154 1.00000
  O2 O 0.29385 0.29385 0.11846 1.00000
  O3 O 0.38014 0.38011 0.37523 1.00000
  O4 O 0.61989 0.61986 0.62477 1.00000
  O5 O 0.13548 0.61989 0.62477 1.00000
  O6 O 0.38011 0.86452 0.37523 1.00000
  O7 O 0.86452 0.38014 0.37523 1.00000
  O8 O 0.61986 0.13548 0.62477 1.00000
获取直接链接