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RbFe4Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010263602 · 空间群: P1 (#1)

基础信息

化学式
RbFe4Ge3(O5F)2
Alex-ID
agm010263602
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
296.99
ų
晶胞参数 a
5.6029
Å
晶胞参数 b
5.6094
Å
晶胞参数 c
11.0630
Å
α 角
85.48
°
β 角
100.04
°
γ 角
119.83
°

组成

元素组成(原子分数)
组成信息
化学式
RbFe4Ge3(O5F)2
Rb
1.00 · 5.0%
Fe
4.00 · 20.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-2.0869
eV/atom
校正后总能量
-142.8317
eV
原始总能量
-124.8768
eV

电子结构

间接带隙
1.6118
eV
直接带隙
1.7003
eV
费米能级态密度
0.0000
总磁矩
15.0007
μB

其他信息

原型 ID

AB2C3D4E10_5_spg1

分解产物

Rb2FeF5 RbFeGe3O8 Fe3(GeO4)2 Fe2GeO4 GeO2

计算时间

2024-03-07 10:46:39.189432

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: agm010263602).

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 agm010263602
data_agm010263602
_cell_length_a     5.60293
_cell_length_b     5.60940
_cell_length_c     11.06298
_cell_angle_alpha  85.47555
_cell_angle_beta   100.04467
_cell_angle_gamma  119.83204
_cell_volume       296.98870
_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 0.49730 0.00046 0.98564 1.00000
  Fe1 Fe 0.33063 0.65671 0.50719 1.00000
  Fe2 Fe 0.99414 0.99932 0.50604 1.00000
  Fe3 Fe 0.67068 0.33781 0.50323 1.00000
  Fe4 Fe 0.08709 0.33258 0.76593 1.00000
  Ge1 Ge 0.75787 0.66536 0.77042 1.00000
  Ge2 Ge 0.91706 0.67204 0.23811 1.00000
  Ge3 Ge 0.25370 0.33590 0.23897 1.00000
  O1 O 0.03085 0.98874 0.82556 1.00000
  O2 O 0.02328 0.00320 0.17120 1.00000
  O3 O 0.84605 0.41444 0.82956 1.00000
  O4 O 0.45446 0.60057 0.82464 1.00000
  O5 O 0.10083 0.54039 0.17494 1.00000
  O6 O 0.56122 0.46416 0.17070 1.00000
  O7 O 0.02001 0.33122 0.58926 1.00000
  O8 O 0.69962 0.65962 0.60365 1.00000
  O9 O 0.96444 0.67571 0.39856 1.00000
  O10 O 0.31221 0.33388 0.39977 1.00000
  F1 F 0.36458 0.99948 0.59262 1.00000
  F2 F 0.61397 0.98840 0.40401 1.00000
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