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Rb2VFeSe4

Alexandria ALEX

Alex-ID: agm018528458 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Rb2VFeSe4
Alex-ID
agm018528458
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
498.52
ų
晶胞参数 a
14.3495
Å
晶胞参数 b
12.8339
Å
晶胞参数 c
7.5699
Å
α 角
85.25
°
β 角
63.04
°
γ 角
31.72
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2VFeSe4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Fe
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9117
eV/atom
校正后总能量
-81.5449
eV
原始总能量
-81.5449
eV

电子结构

间接带隙
0.3385
eV
直接带隙
0.3755
eV
费米能级态密度
2.6564
总磁矩
6.0184
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Rb2VFeSe4

计算时间

2024-09-25 06:43:30.936186

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: agm018528458).

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 agm018528458
data_agm018528458
_cell_length_a     14.34951
_cell_length_b     12.83394
_cell_length_c     7.56993
_cell_angle_alpha  85.24544
_cell_angle_beta   63.03756
_cell_angle_gamma  31.71700
_cell_volume       498.52180
_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 0.17751 0.17751 0.82249 1.00000
  Rb2 Rb 0.82249 0.82249 0.17751 1.00000
  Rb3 Rb 0.07249 0.07249 0.42751 1.00000
  Rb4 Rb 0.42751 0.42751 0.07249 1.00000
  V1 V 0.25000 0.25000 0.25000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.09310 0.80018 0.71498 1.00000
  Se2 Se 0.39174 0.71498 0.80018 1.00000
  Se3 Se 0.71498 0.39174 0.09310 1.00000
  Se4 Se 0.80018 0.09310 0.39174 1.00000
  Se5 Se 0.15690 0.44982 0.53502 1.00000
  Se6 Se 0.85826 0.53502 0.44982 1.00000
  Se7 Se 0.53502 0.85826 0.15690 1.00000
  Se8 Se 0.44982 0.15690 0.85826 1.00000
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