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KUWN4

Alexandria ALEX

Alex-ID: agm005055441 · 空间群: P2_1/m (#11)

基础信息

化学式
KUWN4
Alex-ID
agm005055441
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
263.68
ų
晶胞参数 a
6.0481
Å
晶胞参数 b
5.9469
Å
晶胞参数 c
7.7855
Å
α 角
90.00
°
β 角
109.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KUWN4
K
2.00 · 14.3%
U
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2067
eV/atom
形成能
-0.8693
eV/atom
校正后总能量
-126.4775
eV
原始总能量
-126.4775
eV

电子结构

间接带隙
0.0208
eV
直接带隙
0.0308
eV
费米能级态密度
7.0837
总磁矩
2.0164
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

UN2 K19(W2N5)6 W2N3 U4N7

计算时间

2022-07-15 19:30:01.087714

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: agm005055441).

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 agm005055441
data_agm005055441
_cell_length_a     6.04814
_cell_length_b     5.94693
_cell_length_c     7.78548
_cell_angle_alpha  90.00000
_cell_angle_beta   109.67441
_cell_angle_gamma  90.00000
_cell_volume       263.67985
_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 0.66642 0.75000 0.93034 1.00000
  K2 K 0.33358 0.25000 0.06966 1.00000
  U1 U 0.79476 0.75000 0.45655 1.00000
  U2 U 0.20524 0.25000 0.54345 1.00000
  W1 W 0.25124 0.75000 0.34245 1.00000
  W2 W 0.74876 0.25000 0.65755 1.00000
  N1 N 0.96262 0.48896 0.66466 1.00000
  N2 N 0.03738 0.98896 0.33534 1.00000
  N3 N 0.03738 0.51104 0.33534 1.00000
  N4 N 0.96262 0.01104 0.66466 1.00000
  N5 N 0.47096 0.75000 0.21728 1.00000
  N6 N 0.52904 0.25000 0.78272 1.00000
  N7 N 0.48495 0.75000 0.56383 1.00000
  N8 N 0.51505 0.25000 0.43617 1.00000
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