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Fe3OF5

Alexandria ALEX

Alex-ID: agm005273637 · 空间群: C2/m (#12)

基础信息

化学式
Fe3OF5
Alex-ID
agm005273637
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
220.47
ų
晶胞参数 a
5.7935
Å
晶胞参数 b
5.7935
Å
晶胞参数 c
7.2953
Å
α 角
74.39
°
β 角
74.39
°
γ 角
72.82
°

组成

元素组成(原子分数)
组成信息
化学式
Fe3OF5
Fe
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0522
eV/atom
形成能
-2.5265
eV/atom
校正后总能量
-120.3744
eV
原始总能量
-102.5718
eV

电子结构

间接带隙
1.4543
eV
直接带隙
1.4556
eV
费米能级态密度
-0.0003
总磁矩
26.0009
μB

其他信息

原型 ID

AB3C5_11_spg12

分解产物

FeOF FeF2

计算时间

2023-05-07 19:24:56.432225

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: agm005273637).

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 agm005273637
data_agm005273637
_cell_length_a     5.79349
_cell_length_b     5.79349
_cell_length_c     7.29530
_cell_angle_alpha  74.38800
_cell_angle_beta   74.38800
_cell_angle_gamma  72.82096
_cell_volume       220.47123
_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 0.66345 0.66345 0.82908 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.68628 0.68628 0.34364 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Fe5 Fe 0.33655 0.33655 0.17092 1.00000
  Fe6 Fe 0.31372 0.31372 0.65636 1.00000
  O1 O 0.07950 0.07950 0.71484 1.00000
  O2 O 0.92050 0.92050 0.28516 1.00000
  F1 F 0.29847 0.70153 0.00000 1.00000
  F2 F 0.97114 0.36350 0.34799 1.00000
  F3 F 0.44819 0.44819 0.36020 1.00000
  F4 F 0.77522 0.77522 0.02554 1.00000
  F5 F 0.55181 0.55181 0.63980 1.00000
  F6 F 0.22478 0.22478 0.97446 1.00000
  F7 F 0.36350 0.97114 0.34799 1.00000
  F8 F 0.70153 0.29847 0.00000 1.00000
  F9 F 0.02886 0.63650 0.65201 1.00000
  F10 F 0.63650 0.02886 0.65201 1.00000
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