WO5

Alexandria ALEX

Alex-ID: agm005266044 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

WO5

Alex-ID

agm005266044

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

389.62

Å³

晶胞参数 a

3.9762

晶胞参数 b

8.3036

晶胞参数 c

12.3006

α 角

73.61

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

WO5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.4331

eV/atom

形成能

-1.0902

eV/atom

校正后总能量

-177.1410

原始总能量

-145.6912

电子结构

间接带隙

0.6118

直接带隙

0.6143

费米能级态密度

-0.3201

总磁矩

8.0079

μB

其他信息

原型 ID

AB5_953_spg14

分解产物

WO5

计算时间

2023-05-10 03:45:16.943354

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: agm005266044).

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 agm005266044
data_agm005266044
_cell_length_a     3.97623
_cell_length_b     8.30362
_cell_length_c     12.30058
_cell_angle_alpha  73.60627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.61827
_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
  W1 W 0.53331 0.84266 0.31641 1.00000
  W2 W 0.03331 0.15734 0.18359 1.00000
  W3 W 0.46669 0.15734 0.68359 1.00000
  W4 W 0.96669 0.84266 0.81641 1.00000
  O1 O 0.70338 0.59667 0.36152 1.00000
  O2 O 0.20338 0.40333 0.13848 1.00000
  O3 O 0.29662 0.40333 0.63848 1.00000
  O4 O 0.79662 0.59667 0.86152 1.00000
  O5 O 0.36199 0.59690 0.36193 1.00000
  O6 O 0.86199 0.40310 0.13807 1.00000
  O7 O 0.63801 0.40310 0.63807 1.00000
  O8 O 0.13801 0.59690 0.86193 1.00000
  O9 O 0.53299 0.85072 0.45631 1.00000
  O10 O 0.03299 0.14928 0.04369 1.00000
  O11 O 0.46701 0.14928 0.54369 1.00000
  O12 O 0.96701 0.85072 0.95631 1.00000
  O13 O 0.03309 0.91335 0.28332 1.00000
  O14 O 0.53309 0.08665 0.21668 1.00000
  O15 O 0.96691 0.08665 0.71668 1.00000
  O16 O 0.46691 0.91335 0.78332 1.00000
  O17 O 0.53190 0.75037 0.17655 1.00000
  O18 O 0.03190 0.24963 0.32345 1.00000
  O19 O 0.46810 0.24963 0.82345 1.00000
  O20 O 0.96810 0.75037 0.67655 1.00000

获取直接链接