Fe2O3F

Alexandria ALEX

Alex-ID: agm005264643 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe2O3F

Alex-ID

agm005264643

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

330.02

Å³

晶胞参数 a

4.6824

晶胞参数 b

7.6405

晶胞参数 c

9.8507

α 角

69.84

β 角

86.18

γ 角

87.55

组成

元素组成（原子分数）

组成信息

化学式

Fe2O3F

10.00 · 33.3%

15.00 · 50.0%

5.00 · 16.7%

能量与稳定性

凸包上方能量

0.0908

eV/atom

形成能

-1.8236

eV/atom

校正后总能量

-220.8117

原始总能量

-182.9474

电子结构

间接带隙

0.0000

直接带隙

0.0300

费米能级态密度

5.9391

总磁矩

44.9714

μB

其他信息

原型 ID

AB2C3_827_spg1

分解产物

FeOF3 Fe(O2F)2 Fe2O3

计算时间

2023-05-14 08:48:51.511214

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: agm005264643).

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 agm005264643
data_agm005264643
_cell_length_a     4.68240
_cell_length_b     7.64049
_cell_length_c     9.85075
_cell_angle_alpha  69.83974
_cell_angle_beta   86.17601
_cell_angle_gamma  87.54550
_cell_volume       330.01583
_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 0.46585 0.69369 0.88614 1.00000
  Fe2 Fe 0.50073 0.90125 0.30000 1.00000
  Fe3 Fe 0.53278 0.10434 0.71375 1.00000
  Fe4 Fe 0.50512 0.30406 0.10136 1.00000
  Fe5 Fe 0.47360 0.49207 0.49008 1.00000
  Fe6 Fe 0.99728 0.40016 0.79700 1.00000
  Fe7 Fe 0.99407 0.80076 0.59669 1.00000
  Fe8 Fe 0.99945 0.19650 0.40207 1.00000
  Fe9 Fe 0.02701 0.61007 0.20931 1.00000
  Fe10 Fe 0.00236 0.99686 0.00266 1.00000
  O1 O 0.18668 0.42750 0.37716 1.00000
  O2 O 0.17520 0.63603 0.76836 1.00000
  O3 O 0.19352 0.84841 0.17289 1.00000
  O4 O 0.30902 0.93703 0.87923 1.00000
  O5 O 0.30844 0.33669 0.67871 1.00000
  O6 O 0.30513 0.53971 0.07492 1.00000
  O7 O 0.30938 0.14221 0.27801 1.00000
  O8 O 0.29637 0.73633 0.47485 1.00000
  O9 O 0.69231 0.85946 0.72307 1.00000
  O10 O 0.69779 0.25917 0.52461 1.00000
  O11 O 0.69057 0.66101 0.32311 1.00000
  O12 O 0.70050 0.06650 0.12387 1.00000
  O13 O 0.68826 0.46110 0.91908 1.00000
  O14 O 0.81664 0.96516 0.42691 1.00000
  O15 O 0.82307 0.16194 0.83111 1.00000
  F1 F 0.20178 0.24252 0.97999 1.00000
  F2 F 0.20184 0.03696 0.58206 1.00000
  F3 F 0.79268 0.55858 0.61780 1.00000
  F4 F 0.80791 0.75678 0.02565 1.00000
  F5 F 0.80467 0.36715 0.21958 1.00000

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