Fe5(O4F)2

Alexandria ALEX

Alex-ID: agm005242285 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe5(O4F)2

Alex-ID

agm005242285

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

309.70

Å³

晶胞参数 a

4.5576

晶胞参数 b

5.4448

晶胞参数 c

12.7887

α 角

102.57

β 角

90.47

γ 角

90.76

组成

元素组成（原子分数）

组成信息

化学式

Fe5(O4F)2

10.00 · 33.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.3030

eV/atom

形成能

-1.5395

eV/atom

校正后总能量

-215.8249

原始总能量

-177.2582

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

11.5190

总磁矩

18.0153

μB

其他信息

原型 ID

A2B5C8_4_spg2

分解产物

FeOF3 Fe(O2F)2 Fe2O3

计算时间

2023-05-15 07:40:12.936736

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: agm005242285).

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 agm005242285
data_agm005242285
_cell_length_a     4.55760
_cell_length_b     5.44484
_cell_length_c     12.78871
_cell_angle_alpha  102.57336
_cell_angle_beta   90.46838
_cell_angle_gamma  90.76129
_cell_volume       309.69878
_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 0.49842 0.51492 0.00470 1.00000
  Fe2 Fe 0.48623 0.89893 0.59386 1.00000
  Fe3 Fe 0.50577 0.69497 0.80248 1.00000
  Fe4 Fe 0.50814 0.08045 0.39455 1.00000
  Fe5 Fe 0.51376 0.28466 0.19731 1.00000
  Fe6 Fe 0.98232 0.40345 0.60591 1.00000
  Fe7 Fe 0.98865 0.80947 0.19798 1.00000
  Fe8 Fe 0.03486 0.20441 0.79890 1.00000
  Fe9 Fe 0.95879 0.61120 0.40516 1.00000
  Fe10 Fe 0.01963 0.99085 0.99862 1.00000
  O1 O 0.80549 0.45602 0.74377 1.00000
  O2 O 0.82040 0.04934 0.13425 1.00000
  O3 O 0.78782 0.86645 0.33731 1.00000
  O4 O 0.79155 0.66206 0.54609 1.00000
  O5 O 0.70050 0.76341 0.94150 1.00000
  O6 O 0.68475 0.14623 0.53145 1.00000
  O7 O 0.67938 0.34649 0.33998 1.00000
  O8 O 0.69770 0.55841 0.14127 1.00000
  O9 O 0.30698 0.64706 0.66266 1.00000
  O10 O 0.29638 0.04092 0.26230 1.00000
  O11 O 0.32318 0.45384 0.86521 1.00000
  O12 O 0.31046 0.24205 0.05959 1.00000
  O13 O 0.30537 0.84465 0.45761 1.00000
  O14 O 0.20951 0.94257 0.85935 1.00000
  O15 O 0.19006 0.75068 0.06469 1.00000
  O16 O 0.19953 0.13931 0.65781 1.00000
  F1 F 0.82152 0.25447 0.93677 1.00000
  F2 F 0.69321 0.96047 0.73856 1.00000
  F3 F 0.19747 0.33503 0.45920 1.00000
  F4 F 0.18216 0.54724 0.26117 1.00000

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