Fe10O11

Alexandria ALEX

Alex-ID: agm005238580 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Fe10O11

Alex-ID

agm005238580

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

228.63

Å³

晶胞参数 a

6.9714

晶胞参数 b

5.4004

晶胞参数 c

6.7880

α 角

98.26

β 角

107.09

γ 角

105.37

组成

元素组成（原子分数）

组成信息

化学式

Fe10O11

10.00 · 47.6%

11.00 · 52.4%

能量与稳定性

凸包上方能量

0.0290

eV/atom

形成能

-1.6763

eV/atom

校正后总能量

-174.3693

原始总能量

-139.3141

电子结构

间接带隙

1.1103

直接带隙

1.1314

费米能级态密度

-0.0281

总磁矩

42.0899

μB

其他信息

原型 ID

A10B11_2_spg2

分解产物

Fe3O4 FeO

计算时间

2022-12-12 21:13:02.028851

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: agm005238580).

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 agm005238580
data_agm005238580
_cell_length_a     6.97138
_cell_length_b     5.40045
_cell_length_c     6.78797
_cell_angle_alpha  98.26217
_cell_angle_beta   107.08571
_cell_angle_gamma  105.37046
_cell_volume       228.63346
_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 0.64883 0.91322 0.18084 1.00000
  Fe2 Fe 0.82304 0.44838 0.08967 1.00000
  Fe3 Fe 0.26861 0.82979 0.36855 1.00000
  Fe4 Fe 0.45094 0.35535 0.26478 1.00000
  Fe5 Fe 0.91107 0.73599 0.56249 1.00000
  Fe6 Fe 0.08893 0.26401 0.43751 1.00000
  Fe7 Fe 0.54906 0.64465 0.73522 1.00000
  Fe8 Fe 0.73139 0.17021 0.63145 1.00000
  Fe9 Fe 0.17696 0.55162 0.91033 1.00000
  Fe10 Fe 0.35117 0.08678 0.81916 1.00000
  O1 O 0.93183 0.82907 0.27945 1.00000
  O2 O 0.33714 0.92390 0.09103 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.77696 0.32600 0.34732 1.00000
  O5 O 0.59287 0.77309 0.47280 1.00000
  O6 O 0.13084 0.43951 0.17952 1.00000
  O7 O 0.22304 0.67400 0.65268 1.00000
  O8 O 0.86916 0.56049 0.82048 1.00000
  O9 O 0.40713 0.22691 0.52720 1.00000
  O10 O 0.06817 0.17093 0.72055 1.00000
  O11 O 0.66286 0.07610 0.90897 1.00000

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