导航

HEAS Data Platform · 材料科学计算数据库

H2W2O7

Alexandria ALEX

Alex-ID: agm005253146 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
H2W2O7
Alex-ID
agm005253146
元素数
3
位点数
22
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
282.42
ų
晶胞参数 a
7.3538
Å
晶胞参数 b
7.3538
Å
晶胞参数 c
7.3538
Å
α 角
119.71
°
β 角
119.71
°
γ 角
90.50
°

组成

元素组成（原子分数）
组成信息
化学式
H2W2O7
H
4.00 · 18.2%
W
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.1699
eV/atom
形成能
-1.7840
eV/atom
校正后总能量
-173.4337
eV
原始总能量
-146.1977
eV

电子结构

间接带隙
1.4150
eV
直接带隙
1.4150
eV
费米能级态密度
-0.0006
总磁矩
0.1935
μB

其他信息

原型 ID

A2B2C7_212_spg141

分解产物

WO3 H2O

计算时间

2023-05-08 21:27:50.155319

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: agm005253146).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005253146
data_agm005253146
_cell_length_a     7.35384
_cell_length_b     7.35384
_cell_length_c     7.35384
_cell_angle_alpha  119.71205
_cell_angle_beta   119.71205
_cell_angle_gamma  90.49948
_cell_volume       282.42050
_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 0.40837 0.40837 0.00000 1.00000
  H2 H 0.59163 0.59163 0.00000 1.00000
  H3 H 0.34163 0.84163 0.50000 1.00000
  H4 H 0.15837 0.65837 0.50000 1.00000
  W1 W 0.87500 0.12500 0.25000 1.00000
  W2 W 0.87500 0.62500 0.75000 1.00000
  W3 W 0.37500 0.12500 0.25000 1.00000
  W4 W 0.87500 0.12500 0.75000 1.00000
  O1 O 0.56350 0.06350 0.50000 1.00000
  O2 O 0.93650 0.43650 0.50000 1.00000
  O3 O 0.93142 0.43142 0.86284 1.00000
  O4 O 0.56858 0.06858 0.13716 1.00000
  O5 O 0.93142 0.06858 0.50000 1.00000
  O6 O 0.56858 0.43142 0.50000 1.00000
  O7 O 0.18650 0.18650 0.00000 1.00000
  O8 O 0.81350 0.81350 0.00000 1.00000
  O9 O 0.81858 0.81858 0.63716 1.00000
  O10 O 0.18142 0.18142 0.36284 1.00000
  O11 O 0.81858 0.18142 0.00000 1.00000
  O12 O 0.18142 0.81858 0.00000 1.00000
  O13 O 0.50000 0.50000 0.00000 1.00000
  O14 O 0.25000 0.75000 0.50000 1.00000
获取直接链接