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UWN2

Alexandria ALEX

Alex-ID: agm005803017 · 空间群: Pnma (#62)

基础信息

化学式
UWN2
Alex-ID
agm005803017
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
195.98
ų
晶胞参数 a
3.1734
Å
晶胞参数 b
5.6200
Å
晶胞参数 c
10.9889
Å
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
UWN2
U
4.00 · 25.0%
W
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
-1.1248
eV/atom
校正后总能量
-178.5818
eV
原始总能量
-178.5818
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
12.6393
总磁矩
6.6639
μB

其他信息

原型 ID

ABC2_2881_spg62

分解产物

WN U4N7 W

计算时间

2023-07-13 03:44:21.315939

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: agm005803017).

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 agm005803017
data_agm005803017
_cell_length_a     3.17339
_cell_length_b     5.61999
_cell_length_c     10.98888
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       195.98041
_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
  U1 U 0.75000 0.07362 0.14498 1.00000
  U2 U 0.25000 0.92638 0.85502 1.00000
  U3 U 0.75000 0.57362 0.35502 1.00000
  U4 U 0.25000 0.42638 0.64498 1.00000
  W1 W 0.25000 0.56728 0.10131 1.00000
  W2 W 0.25000 0.06728 0.39869 1.00000
  W3 W 0.75000 0.43272 0.89869 1.00000
  W4 W 0.75000 0.93272 0.60131 1.00000
  N1 N 0.75000 0.25657 0.49569 1.00000
  N2 N 0.25000 0.74343 0.50431 1.00000
  N3 N 0.75000 0.75657 0.00431 1.00000
  N4 N 0.25000 0.24343 0.99569 1.00000
  N5 N 0.75000 0.17076 0.75353 1.00000
  N6 N 0.25000 0.32924 0.25353 1.00000
  N7 N 0.75000 0.67076 0.74647 1.00000
  N8 N 0.25000 0.82924 0.24647 1.00000
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