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RbV5Se8

Alexandria ALEX

Alex-ID: agm005268523 · 空间群: C2/m (#12)

基础信息

化学式
RbV5Se8
Alex-ID
agm005268523
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
302.97
ų
晶胞参数 a
9.5477
Å
晶胞参数 b
9.5477
Å
晶胞参数 c
9.0291
Å
α 角
76.11
°
β 角
76.11
°
γ 角
22.31
°

组成

元素组成(原子分数)
组成信息
化学式
RbV5Se8
Rb
1.00 · 7.1%
V
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-0.7788
eV/atom
校正后总能量
-85.3890
eV
原始总能量
-85.3890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
8.1080
总磁矩
9.7991
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Rb3VSe4 Rb(VSe2)4 V3Se4

计算时间

2023-05-06 21:24:14.214633

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: agm005268523).

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 agm005268523
data_agm005268523
_cell_length_a     9.54769
_cell_length_b     9.54769
_cell_length_c     9.02912
_cell_angle_alpha  76.11284
_cell_angle_beta   76.11284
_cell_angle_gamma  22.31059
_cell_volume       302.96950
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.34838 0.34838 0.99295 1.00000
  V3 V 0.65162 0.65162 0.00705 1.00000
  V4 V 0.28799 0.28799 0.34676 1.00000
  V5 V 0.71201 0.71201 0.65324 1.00000
  Se1 Se 0.57200 0.57200 0.82807 1.00000
  Se2 Se 0.42800 0.42800 0.17193 1.00000
  Se3 Se 0.08830 0.08830 0.17505 1.00000
  Se4 Se 0.91170 0.91170 0.82495 1.00000
  Se5 Se 0.16313 0.16313 0.51235 1.00000
  Se6 Se 0.83687 0.83687 0.48765 1.00000
  Se7 Se 0.24008 0.24008 0.84318 1.00000
  Se8 Se 0.75992 0.75992 0.15682 1.00000
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