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RbFe2Se

Alexandria ALEX

Alex-ID: agm002829170 · 空间群: I4_1/amd (#141)

基础信息

化学式
RbFe2Se
Alex-ID
agm002829170
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
202.03
ų
晶胞参数 a
4.9716
Å
晶胞参数 b
4.9716
Å
晶胞参数 c
8.8976
Å
α 角
73.78
°
β 角
73.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbFe2Se
Se
2.00 · 25.0%
Rb
2.00 · 25.0%
Fe
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.8977
eV/atom
形成能
0.3855
eV/atom
校正后总能量
-39.6834
eV
原始总能量
-39.6834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
7.8672
总磁矩
9.9463
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

Rb9Fe2Se7 Rb7(FeSe2)4 Fe

计算时间

2017-01-21 09:30:26

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: agm002829170).

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 agm002829170
data_agm002829170
_cell_length_a     4.97158
_cell_length_b     4.97158
_cell_length_c     8.89764
_cell_angle_alpha  73.77702
_cell_angle_beta   73.77702
_cell_angle_gamma  90.00000
_cell_volume       202.02647
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.37520 0.12500 0.25000 1.00000
  Fe2 Fe 0.37480 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.62480 0.75000 1.00000
  Fe4 Fe 0.87500 0.62520 0.75000 1.00000
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