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FeOF

Alexandria ALEX

Alex-ID: agm005240986 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
FeOF
Alex-ID
agm005240986
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
137.14
ų
晶胞参数 a
3.0917
Å
晶胞参数 b
4.7229
Å
晶胞参数 c
9.3925
Å
α 角
89.72
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
FeOF
Fe
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2645
eV/atom
校正后总能量
-86.5398
eV
原始总能量
-72.7986
eV

电子结构

间接带隙
1.6555
eV
直接带隙
1.7306
eV
费米能级态密度
0.0000
总磁矩
0.0166
μB

其他信息

原型 ID

ABC_7484_spg6

分解产物

FeOF

计算时间

2023-05-06 00:48:52.985475

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: agm005240986).

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 agm005240986
data_agm005240986
_cell_length_a     3.09170
_cell_length_b     4.72287
_cell_length_c     9.39246
_cell_angle_alpha  89.72106
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.14442
_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 0.00000 0.02452 0.01151 1.00000
  Fe2 Fe 0.00000 0.02046 0.51191 1.00000
  Fe3 Fe 0.50000 0.51404 0.72025 1.00000
  Fe4 Fe 0.50000 0.44749 0.26080 1.00000
  O1 O 0.50000 0.19604 0.60093 1.00000
  O2 O 0.50000 0.19785 0.09645 1.00000
  O3 O 0.00000 0.28729 0.35007 1.00000
  O4 O 0.00000 0.70606 0.64792 1.00000
  F1 F 0.00000 0.31204 0.85021 1.00000
  F2 F 0.00000 0.69191 0.15020 1.00000
  F3 F 0.50000 0.80771 0.90486 1.00000
  F4 F 0.50000 0.79459 0.39488 1.00000
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