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U3Se5N

Alexandria ALEX

Alex-ID: agm003563779 · 空间群: C2/m (#12)

基础信息

化学式
U3Se5N
Alex-ID
agm003563779
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
499.74
ų
晶胞参数 a
8.0539
Å
晶胞参数 b
8.0539
Å
晶胞参数 c
8.7371
Å
α 角
73.38
°
β 角
73.38
°
γ 角
70.26
°

组成

元素组成(原子分数)
组成信息
化学式
U3Se5N
U
6.00 · 33.3%
Se
10.00 · 55.6%
N
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1893
eV/atom
形成能
-1.0758
eV/atom
校正后总能量
-137.9043
eV
原始总能量
-137.9043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
25.4336
总磁矩
10.0000
μB

其他信息

原型 ID

AB3C5_202_spg12

分解产物

USe2 USeN

计算时间

2022-03-25 06:14:43.207168

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: agm003563779).

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 agm003563779
data_agm003563779
_cell_length_a     8.05389
_cell_length_b     8.05389
_cell_length_c     8.73706
_cell_angle_alpha  73.37710
_cell_angle_beta   73.37710
_cell_angle_gamma  70.26350
_cell_volume       499.73962
_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 0.66580 0.66580 0.84832 1.00000
  U2 U 0.76705 0.76705 0.39805 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.50000 1.00000
  U5 U 0.33420 0.33420 0.15168 1.00000
  U6 U 0.23295 0.23295 0.60195 1.00000
  Se1 Se 0.98841 0.37342 0.36598 1.00000
  Se2 Se 0.30242 0.69758 0.00000 1.00000
  Se3 Se 0.77467 0.77467 0.07005 1.00000
  Se4 Se 0.43353 0.43353 0.37415 1.00000
  Se5 Se 0.56647 0.56647 0.62585 1.00000
  Se6 Se 0.22533 0.22533 0.92995 1.00000
  Se7 Se 0.37342 0.98841 0.36598 1.00000
  Se8 Se 0.69758 0.30242 0.00000 1.00000
  Se9 Se 0.01159 0.62658 0.63402 1.00000
  Se10 Se 0.62658 0.01159 0.63402 1.00000
  N1 N 0.06564 0.06564 0.71679 1.00000
  N2 N 0.93436 0.93436 0.28321 1.00000
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