导航

HEAS Data Platform · 材料科学计算数据库

Zn2NiWO6

Alexandria ALEX

Alex-ID: agm005507005 · 空间群: P1 (#1)

基础信息

化学式
Zn2NiWO6
Alex-ID
agm005507005
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
137.23
ų
晶胞参数 a
5.3050
Å
晶胞参数 b
5.4514
Å
晶胞参数 c
5.7071
Å
α 角
63.57
°
β 角
68.64
°
γ 角
76.90
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2NiWO6
Zn
2.00 · 20.0%
Ni
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1580
eV/atom
形成能
-1.6269
eV/atom
校正后总能量
-67.3118
eV
原始总能量
-56.5830
eV

电子结构

间接带隙
2.6926
eV
直接带隙
2.6926
eV
费米能级态密度
0.0000
总磁矩
2.0570
μB

其他信息

原型 ID

ABC2D6_267_spg1

分解产物

NiWO4 ZnO

计算时间

2023-03-20 14:08:20.260082

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: agm005507005).

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 agm005507005
data_agm005507005
_cell_length_a     5.30500
_cell_length_b     5.45141
_cell_length_c     5.70710
_cell_angle_alpha  63.56713
_cell_angle_beta   68.64350
_cell_angle_gamma  76.90202
_cell_volume       137.23219
_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 0.63917 0.16962 0.66610 1.00000
  Zn2 Zn 0.03189 0.62389 0.61686 1.00000
  Ni1 Ni 0.42734 0.40327 0.14326 1.00000
  W1 W 0.06787 0.02386 0.96665 1.00000
  O1 O 0.39636 0.80669 0.92675 1.00000
  O2 O 0.76187 0.32419 0.87037 1.00000
  O3 O 0.87360 0.78873 0.29731 1.00000
  O4 O 0.96841 0.92932 0.71481 1.00000
  O5 O 0.17210 0.25000 0.07720 1.00000
  O6 O 0.32820 0.34407 0.53325 1.00000
获取直接链接