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U2Se2NO

Alexandria ALEX

Alex-ID: agm064477384 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
U2Se2NO
Alex-ID
agm064477384
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
208.72
ų
晶胞参数 a
8.0439
Å
晶胞参数 b
8.0439
Å
晶胞参数 c
8.0439
Å
α 角
140.60
°
β 角
140.43
°
γ 角
57.08
°

组成

元素组成（原子分数）
组成信息
化学式
U2Se2NO
U
4.00 · 33.3%
Se
4.00 · 33.3%
N
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0214
eV/atom
校正后总能量
-109.1937
eV
原始总能量
-107.7891
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
23.3179
总磁矩
5.9996
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

U2Se2NO

计算时间

2024-11-04 02:32:24.652493

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: agm064477384).

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 agm064477384
data_agm064477384
_cell_length_a     8.04394
_cell_length_b     8.04394
_cell_length_c     8.04394
_cell_angle_alpha  140.59691
_cell_angle_beta   140.42737
_cell_angle_gamma  57.07662
_cell_volume       208.72175
_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 0.32847 0.58808 0.74039 1.00000
  U2 U 0.84769 0.08808 0.75961 1.00000
  U3 U 0.15231 0.91192 0.24039 1.00000
  U4 U 0.67153 0.41192 0.25961 1.00000
  Se1 Se 0.93399 0.68431 0.24967 1.00000
  Se2 Se 0.06601 0.31569 0.75033 1.00000
  Se3 Se 0.56536 0.81569 0.74967 1.00000
  Se4 Se 0.43464 0.18431 0.25033 1.00000
  N1 N 0.00000 0.25000 0.25000 1.00000
  N2 N 0.00000 0.75000 0.75000 1.00000
  O1 O 0.50000 0.25000 0.75000 1.00000
  O2 O 0.50000 0.75000 0.25000 1.00000
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