Fe2WF8

Alexandria ALEX

Alex-ID: agm005997524 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Fe2WF8

Alex-ID

agm005997524

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

153.31

Å³

晶胞参数 a

4.3618

晶胞参数 b

6.0772

晶胞参数 c

7.1592

α 角

126.10

β 角

89.93

γ 角

90.79

组成

元素组成（原子分数）

组成信息

化学式

Fe2WF8

2.00 · 18.2%

1.00 · 9.1%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7153

eV/atom

校正后总能量

-71.1114

原始总能量

-61.2943

电子结构

间接带隙

2.9926

直接带隙

3.0826

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C8_545_spg12

分解产物

Fe2WF8

计算时间

2023-10-16 02:49:04.579336

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: agm005997524).

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 agm005997524
data_agm005997524
_cell_length_a     4.36180
_cell_length_b     6.07720
_cell_length_c     7.15922
_cell_angle_alpha  126.10141
_cell_angle_beta   89.92910
_cell_angle_gamma  90.78903
_cell_volume       153.31222
_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 0.25392 0.24022 0.62015 1.00000
  Fe2 Fe 0.74608 0.75978 0.37983 1.00000
  W1 W 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24990 0.82383 0.41241 1.00000
  F2 F 0.75010 0.17616 0.58756 1.00000
  F3 F 0.76192 0.80680 0.10369 1.00000
  F4 F 0.23973 0.18965 0.29540 1.00000
  F5 F 0.24774 0.64449 0.82078 1.00000
  F6 F 0.23808 0.19321 0.89630 1.00000
  F7 F 0.76027 0.81035 0.70458 1.00000
  F8 F 0.75226 0.35551 0.17921 1.00000

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