导航

HEAS Data Platform · 材料科学计算数据库

KNiWO4

Alexandria ALEX

Alex-ID: agm005049941 · 空间群: P2_1/m (#11)

基础信息

化学式
KNiWO4
Alex-ID
agm005049941
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
255.82
ų
晶胞参数 a
6.7879
Å
晶胞参数 b
5.9623
Å
晶胞参数 c
6.5648
Å
α 角
90.00
°
β 角
105.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNiWO4
K
2.00 · 14.3%
Ni
2.00 · 14.3%
W
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3166
eV/atom
形成能
-1.5979
eV/atom
校正后总能量
-101.7151
eV
原始总能量
-83.0668
eV

电子结构

间接带隙
2.2483
eV
直接带隙
2.2938
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABCD4_762_spg11

分解产物

K2W2O7 NiO Ni

计算时间

2022-07-16 05:12:42.461541

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: agm005049941).

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 agm005049941
data_agm005049941
_cell_length_a     6.78787
_cell_length_b     5.96225
_cell_length_c     6.56478
_cell_angle_alpha  90.00000
_cell_angle_beta   105.65996
_cell_angle_gamma  90.00000
_cell_volume       255.82125
_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
  K1 K 0.72300 0.75000 0.98904 1.00000
  K2 K 0.27700 0.25000 0.01096 1.00000
  Ni1 Ni 0.96097 0.75000 0.51546 1.00000
  Ni2 Ni 0.03903 0.25000 0.48454 1.00000
  W1 W 0.28468 0.75000 0.35481 1.00000
  W2 W 0.71532 0.25000 0.64519 1.00000
  O1 O 0.89824 0.48749 0.67220 1.00000
  O2 O 0.10176 0.98749 0.32780 1.00000
  O3 O 0.10176 0.51251 0.32780 1.00000
  O4 O 0.89824 0.01251 0.67220 1.00000
  O5 O 0.38776 0.75000 0.12884 1.00000
  O6 O 0.61224 0.25000 0.87116 1.00000
  O7 O 0.48168 0.75000 0.59919 1.00000
  O8 O 0.51832 0.25000 0.40081 1.00000
获取直接链接