Fe2OF3

Alexandria ALEX

Alex-ID: agm005223522 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Fe2OF3

Alex-ID

agm005223522

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

288.12

Å³

晶胞参数 a

7.3532

晶胞参数 b

7.3532

晶胞参数 c

6.9019

α 角

90.00

β 角

90.00

γ 角

129.46

组成

元素组成（原子分数）

组成信息

化学式

Fe2OF3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1363

eV/atom

形成能

-2.3639

eV/atom

校正后总能量

-161.3139

原始总能量

-136.6408

电子结构

间接带隙

0.2026

直接带隙

0.2321

费米能级态密度

1.9249

总磁矩

31.9947

μB

其他信息

原型 ID

AB2C3_51_spg65

分解产物

FeOF FeF2

计算时间

2023-05-10 03:30:15.449713

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: agm005223522).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005223522
data_agm005223522
_cell_length_a     7.35316
_cell_length_b     7.35316
_cell_length_c     6.90192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.46001
_cell_volume       288.12051
_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 0.22675 0.22675 0.00000 1.00000
  Fe2 Fe 0.77325 0.77325 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Fe5 Fe 0.24694 0.75306 0.00000 1.00000
  Fe6 Fe 0.75306 0.24694 0.00000 1.00000
  Fe7 Fe 0.50000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  O1 O 0.09651 0.90349 0.00000 1.00000
  O2 O 0.90349 0.09651 0.00000 1.00000
  O3 O 0.65977 0.34023 0.50000 1.00000
  O4 O 0.34023 0.65977 0.50000 1.00000
  F1 F 0.59481 0.40519 0.00000 1.00000
  F2 F 0.25286 0.25286 0.29206 1.00000
  F3 F 0.74714 0.74714 0.29206 1.00000
  F4 F 0.25286 0.25286 0.70794 1.00000
  F5 F 0.50000 0.00000 0.20868 1.00000
  F6 F 0.00000 0.50000 0.20868 1.00000
  F7 F 0.74714 0.74714 0.70794 1.00000
  F8 F 0.40519 0.59481 0.00000 1.00000
  F9 F 0.14845 0.85155 0.50000 1.00000
  F10 F 0.85155 0.14845 0.50000 1.00000
  F11 F 0.50000 0.00000 0.79132 1.00000
  F12 F 0.00000 0.50000 0.79132 1.00000

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