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W(NO2)2

Alexandria ALEX

Alex-ID: agm005990301 · 空间群: I4/mmm (#139)

基础信息

化学式
W(NO2)2
Alex-ID
agm005990301
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
107.32
ų
晶胞参数 a
3.8730
Å
晶胞参数 b
3.8730
Å
晶胞参数 c
7.6609
Å
α 角
104.64
°
β 角
104.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
W(NO2)2
W
1.00 · 14.3%
N
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.7112
eV/atom
形成能
-0.7150
eV/atom
校正后总能量
-53.6957
eV
原始总能量
-46.5356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0522
eV
费米能级态密度
3.9583
总磁矩
1.2178
μB

其他信息

原型 ID

AB2C4_393_spg139

分解产物

N2O WO3

计算时间

2023-10-14 03:03:29

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: agm005990301).

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 agm005990301
data_agm005990301
_cell_length_a     3.87300
_cell_length_b     3.87300
_cell_length_c     7.66090
_cell_angle_alpha  104.64064
_cell_angle_beta   104.64235
_cell_angle_gamma  89.99999
_cell_volume       107.32122
_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
  W1 W 0.00000 0.00000 0.00000 1.00000
  N1 N 0.77365 0.77363 0.54730 1.00000
  N2 N 0.22635 0.22637 0.45270 1.00000
  O1 O 0.85787 0.85787 0.71574 1.00000
  O2 O 0.14213 0.14213 0.28426 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
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