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Fe3O5F

Alexandria ALEX

Alex-ID: agm005253142 · 空间群: C2/m (#12)

基础信息

化学式
Fe3O5F
Alex-ID
agm005253142
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
194.58
ų
晶胞参数 a
5.5190
Å
晶胞参数 b
5.5190
Å
晶胞参数 c
7.3931
Å
α 角
70.73
°
β 角
70.73
°
γ 角
70.92
°

组成

元素组成(原子分数)
组成信息
化学式
Fe3O5F
Fe
6.00 · 33.3%
O
10.00 · 55.6%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1032
eV/atom
形成能
-1.6913
eV/atom
校正后总能量
-133.6421
eV
原始总能量
-110.2212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
4.8516
总磁矩
26.0446
μB

其他信息

原型 ID

AB3C5_11_spg12

分解产物

FeOF3 Fe(O2F)2 Fe2O3

计算时间

2023-05-07 17:56:57.877762

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: agm005253142).

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 agm005253142
data_agm005253142
_cell_length_a     5.51905
_cell_length_b     5.51905
_cell_length_c     7.39309
_cell_angle_alpha  70.73106
_cell_angle_beta   70.73106
_cell_angle_gamma  70.92380
_cell_volume       194.57542
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.83061 0.83061 0.15544 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.84411 0.84411 0.68223 1.00000
  Fe5 Fe 0.15589 0.15589 0.31777 1.00000
  Fe6 Fe 0.16939 0.16939 0.84456 1.00000
  O1 O 0.52084 0.13609 0.16338 1.00000
  O2 O 0.19495 0.80505 0.50000 1.00000
  O3 O 0.94717 0.94717 0.86642 1.00000
  O4 O 0.60090 0.60090 0.21353 1.00000
  O5 O 0.39910 0.39910 0.78647 1.00000
  O6 O 0.05283 0.05283 0.13358 1.00000
  O7 O 0.80505 0.19495 0.50000 1.00000
  O8 O 0.13609 0.52084 0.16338 1.00000
  O9 O 0.47916 0.86391 0.83662 1.00000
  O10 O 0.86391 0.47916 0.83662 1.00000
  F1 F 0.26406 0.26406 0.53275 1.00000
  F2 F 0.73594 0.73594 0.46725 1.00000
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