Ni(WO4)2

Alexandria ALEX

Alex-ID: agm005253249 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Ni(WO4)2

Alex-ID

agm005253249

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

289.73

Å³

晶胞参数 a

5.8673

晶胞参数 b

5.1769

晶胞参数 c

10.8456

α 角

61.58

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

Ni(WO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.2415

eV/atom

形成能

-1.5578

eV/atom

校正后总能量

-176.9833

原始总能量

-144.0146

电子结构

间接带隙

0.3190

直接带隙

0.3915

费米能级态密度

1.6932

总磁矩

8.0609

μB

其他信息

原型 ID

AB2C8_55_spg13

分解产物

NiWO4 NiO8 WO3

计算时间

2023-05-09 07:32:58.963968

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: agm005253249).

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 agm005253249
data_agm005253249
_cell_length_a     5.86731
_cell_length_b     5.17692
_cell_length_c     10.84556
_cell_angle_alpha  61.58244
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.73405
_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
  Ni1 Ni 0.65370 0.50000 0.25000 1.00000
  Ni2 Ni 0.34630 0.50000 0.75000 1.00000
  W1 W 0.83935 0.25166 0.99208 1.00000
  W2 W 0.83935 0.74834 0.50792 1.00000
  W3 W 0.16065 0.74834 0.00792 1.00000
  W4 W 0.16065 0.25166 0.49208 1.00000
  O1 O 0.68406 0.70088 0.36931 1.00000
  O2 O 0.68406 0.29912 0.13069 1.00000
  O3 O 0.31594 0.29912 0.63069 1.00000
  O4 O 0.31594 0.70088 0.86931 1.00000
  O5 O 0.11313 0.17862 0.89806 1.00000
  O6 O 0.11313 0.82138 0.60194 1.00000
  O7 O 0.88687 0.82138 0.10194 1.00000
  O8 O 0.88687 0.17862 0.39806 1.00000
  O9 O 0.39507 0.26588 0.38349 1.00000
  O10 O 0.39507 0.73412 0.11651 1.00000
  O11 O 0.60493 0.73412 0.61651 1.00000
  O12 O 0.60493 0.26588 0.88349 1.00000
  O13 O 0.08196 0.67165 0.38093 1.00000
  O14 O 0.91804 0.32835 0.61907 1.00000
  O15 O 0.08196 0.32835 0.11907 1.00000
  O16 O 0.91804 0.67165 0.88093 1.00000

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