Zn(WO2)2

Alexandria ALEX

Alex-ID: agm005221896 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Zn(WO2)2

Alex-ID

agm005221896

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

347.06

Å³

晶胞参数 a

3.2023

晶胞参数 b

10.3542

晶胞参数 c

10.4673

α 角

90.00

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

Zn(WO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.4217

eV/atom

形成能

-1.4065

eV/atom

校正后总能量

-227.4525

原始总能量

-181.4079

电子结构

间接带隙

0.6948

直接带隙

0.6948

费米能级态密度

-0.3558

总磁矩

24.0000

μB

其他信息

原型 ID

AB2C4_13_spg57

分解产物

WO2 W ZnO

计算时间

2023-05-12 01:21:43.650063

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: agm005221896).

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 agm005221896
data_agm005221896
_cell_length_a     3.20227
_cell_length_b     10.35419
_cell_length_c     10.46725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.06138
_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
  Zn1 Zn 0.03613 0.35564 0.75000 1.00000
  Zn2 Zn 0.03613 0.14436 0.25000 1.00000
  Zn3 Zn 0.96387 0.85564 0.75000 1.00000
  Zn4 Zn 0.96387 0.64436 0.25000 1.00000
  W1 W 0.69885 0.11873 0.92620 1.00000
  W2 W 0.69885 0.38127 0.42620 1.00000
  W3 W 0.30115 0.88127 0.42620 1.00000
  W4 W 0.69885 0.38127 0.07380 1.00000
  W5 W 0.30115 0.88127 0.07380 1.00000
  W6 W 0.69885 0.11873 0.57380 1.00000
  W7 W 0.30115 0.61873 0.57380 1.00000
  W8 W 0.30115 0.61873 0.92620 1.00000
  O1 O 0.19852 0.98248 0.61085 1.00000
  O2 O 0.80148 0.01752 0.38915 1.00000
  O3 O 0.19367 0.25000 0.50000 1.00000
  O4 O 0.80148 0.48248 0.61085 1.00000
  O5 O 0.80148 0.48248 0.88915 1.00000
  O6 O 0.56475 0.27206 0.25000 1.00000
  O7 O 0.19852 0.51752 0.38915 1.00000
  O8 O 0.43525 0.77206 0.25000 1.00000
  O9 O 0.19367 0.25000 0.00000 1.00000
  O10 O 0.80633 0.75000 0.50000 1.00000
  O11 O 0.19852 0.98248 0.88915 1.00000
  O12 O 0.43525 0.72794 0.75000 1.00000
  O13 O 0.56475 0.22794 0.75000 1.00000
  O14 O 0.80633 0.75000 0.00000 1.00000
  O15 O 0.19852 0.51752 0.11085 1.00000
  O16 O 0.80148 0.01752 0.11085 1.00000

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