FeHO2

Alexandria ALEX

Alex-ID: agm005246884 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

FeHO2

Alex-ID

agm005246884

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

160.31

Å³

晶胞参数 a

12.4298

晶胞参数 b

2.8836

晶胞参数 c

4.4728

α 角

89.98

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

FeHO2

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2981

eV/atom

形成能

-1.3801

eV/atom

校正后总能量

-108.5570

原始总能量

-92.0066

电子结构

间接带隙

0.9570

直接带隙

1.3889

费米能级态密度

-0.0071

总磁矩

11.9995

μB

其他信息

原型 ID

ABC2_8569_spg31

分解产物

FeHO2

计算时间

2022-12-03 02:14:03

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: agm005246884).

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

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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 agm005246884
data_agm005246884
_cell_length_a     12.42978
_cell_length_b     2.88360
_cell_length_c     4.47276
_cell_angle_alpha  89.97786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.31450
_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
  H1 H 0.35355 0.25110 0.41227 1.00000
  H2 H 0.85355 0.74890 0.58773 1.00000
  H3 H 0.51968 0.25024 0.30866 1.00000
  H4 H 0.01968 0.74976 0.69134 1.00000
  Fe1 Fe 0.65397 0.74964 0.64083 1.00000
  Fe2 Fe 0.15397 0.25036 0.35917 1.00000
  Fe3 Fe 0.34218 0.75090 0.89642 1.00000
  Fe4 Fe 0.84218 0.24910 0.10358 1.00000
  O1 O 0.30509 0.25102 0.60766 1.00000
  O2 O 0.80509 0.74898 0.39234 1.00000
  O3 O 0.70332 0.24945 0.88454 1.00000
  O4 O 0.20332 0.75055 0.11546 1.00000
  O5 O 0.40796 0.25085 0.11240 1.00000
  O6 O 0.90796 0.74915 0.88760 1.00000
  O7 O 0.56893 0.24980 0.48826 1.00000
  O8 O 0.06893 0.75020 0.51174 1.00000

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