Fe10O11F9

Alexandria ALEX

Alex-ID: agm005265668 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe10O11F9

Alex-ID

agm005265668

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

334.71

Å³

晶胞参数 a

4.6845

晶胞参数 b

4.6869

晶胞参数 c

15.2453

α 角

89.91

β 角

89.85

γ 角

89.53

组成

元素组成（原子分数）

组成信息

化学式

Fe10O11F9

10.00 · 33.3%

11.00 · 36.7%

9.00 · 30.0%

能量与稳定性

凸包上方能量

0.1800

eV/atom

形成能

-2.0150

eV/atom

校正后总能量

-212.4010

原始总能量

-177.3458

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

7.8971

总磁矩

-21.8925

μB

其他信息

原型 ID

A9B10C11_24_spg1

分解产物

FeOF3 FeOF Fe2O3

计算时间

2024-10-14 12:35:17

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: agm005265668).

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 agm005265668
data_agm005265668
_cell_length_a     4.68454
_cell_length_b     4.68691
_cell_length_c     15.24530
_cell_angle_alpha  89.90920
_cell_angle_beta   89.84865
_cell_angle_gamma  89.53030
_cell_volume       334.71324
_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 0.99455 0.97481 0.99696 1.00000
  Fe2 Fe 0.02514 0.98610 0.80830 1.00000
  Fe3 Fe 0.02617 0.98726 0.60098 1.00000
  Fe4 Fe 0.98760 0.97090 0.39918 1.00000
  Fe5 Fe 0.00061 0.95823 0.19967 1.00000
  Fe6 Fe 0.52683 0.49678 0.90592 1.00000
  Fe7 Fe 0.49338 0.53068 0.50075 1.00000
  Fe8 Fe 0.48427 0.52135 0.68755 1.00000
  Fe9 Fe 0.49150 0.52373 0.30186 1.00000
  Fe10 Fe 0.50194 0.54372 0.10108 1.00000
  O1 O 0.20983 0.79086 0.90303 1.00000
  O2 O 0.19429 0.81703 0.70365 1.00000
  O3 O 0.18665 0.81387 0.49399 1.00000
  O4 O 0.18320 0.80936 0.30345 1.00000
  O5 O 0.18255 0.80528 0.09723 1.00000
  O6 O 0.70380 0.69172 0.00176 1.00000
  O7 O 0.69977 0.71073 0.59713 1.00000
  O8 O 0.68399 0.68741 0.39639 1.00000
  O9 O 0.68535 0.69380 0.20466 1.00000
  O10 O 0.30007 0.31013 0.59543 1.00000
  O11 O 0.81462 0.18404 0.90121 1.00000
  F1 F 0.70004 0.68955 0.79854 1.00000
  F2 F 0.30544 0.29196 0.00355 1.00000
  F3 F 0.31928 0.31052 0.80018 1.00000
  F4 F 0.30221 0.30658 0.39746 1.00000
  F5 F 0.29665 0.30656 0.20154 1.00000
  F6 F 0.80069 0.19532 0.49491 1.00000
  F7 F 0.80286 0.20771 0.70337 1.00000
  F8 F 0.79493 0.19254 0.10058 1.00000
  F9 F 0.80180 0.19148 0.29970 1.00000

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