Fe(WO4)2

Alexandria ALEX

Alex-ID: agm005249307 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Fe(WO4)2

Alex-ID

agm005249307

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

284.67

Å³

晶胞参数 a

7.5916

晶胞参数 b

7.5916

晶胞参数 c

5.0697

α 角

88.61

β 角

88.61

γ 角

102.83

组成

元素组成（原子分数）

组成信息

化学式

Fe(WO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1306

eV/atom

形成能

-1.8776

eV/atom

校正后总能量

-189.3774

原始总能量

-155.2707

电子结构

间接带隙

0.0000

直接带隙

0.0276

费米能级态密度

14.1920

总磁矩

7.8826

μB

其他信息

原型 ID

AB2C8_264_spg15

分解产物

Fe2WO6 WO5 WO3

计算时间

2023-05-09 06:15:01.803719

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: agm005249307).

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 agm005249307
data_agm005249307
_cell_length_a     7.59160
_cell_length_b     7.59160
_cell_length_c     5.06973
_cell_angle_alpha  88.61265
_cell_angle_beta   88.61265
_cell_angle_gamma  102.82983
_cell_volume       284.67166
_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 0.67358 0.32642 0.25000 1.00000
  Fe2 Fe 0.32642 0.67358 0.75000 1.00000
  W1 W 0.33825 0.16123 0.76571 1.00000
  W2 W 0.16123 0.33825 0.26571 1.00000
  W3 W 0.66175 0.83877 0.23429 1.00000
  W4 W 0.83877 0.66175 0.73429 1.00000
  O1 O 0.78215 0.44299 0.91810 1.00000
  O2 O 0.80873 0.88848 0.53588 1.00000
  O3 O 0.19127 0.11152 0.46412 1.00000
  O4 O 0.11152 0.19127 0.96412 1.00000
  O5 O 0.67276 0.07036 0.13251 1.00000
  O6 O 0.07036 0.67276 0.63251 1.00000
  O7 O 0.42749 0.29761 0.08585 1.00000
  O8 O 0.29761 0.42749 0.58585 1.00000
  O9 O 0.21785 0.55701 0.08190 1.00000
  O10 O 0.55701 0.21785 0.58190 1.00000
  O11 O 0.44299 0.78215 0.41810 1.00000
  O12 O 0.88848 0.80873 0.03588 1.00000
  O13 O 0.70239 0.57251 0.41415 1.00000
  O14 O 0.57251 0.70239 0.91415 1.00000
  O15 O 0.92964 0.32724 0.36749 1.00000
  O16 O 0.32724 0.92964 0.86749 1.00000

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