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UReN4

Alexandria ALEX

Alex-ID: agm003754665 · 空间群: I4_1md (#109)

基础信息

化学式
UReN4
Alex-ID
agm003754665
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
150.72
ų
晶胞参数 a
5.8069
Å
晶胞参数 b
5.8069
Å
晶胞参数 c
5.8069
Å
α 角
109.17
°
β 角
109.17
°
γ 角
110.08
°

组成

元素组成(原子分数)
组成信息
化学式
UReN4
U
2.00 · 16.7%
Re
2.00 · 16.7%
N
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
-0.6930
eV/atom
校正后总能量
-119.4086
eV
原始总能量
-119.4086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_22_spg109

分解产物

Re2N3 UN2 N2

计算时间

2022-04-23 12:35:39.747678

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: agm003754665).

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 agm003754665
data_agm003754665
_cell_length_a     5.80693
_cell_length_b     5.80693
_cell_length_c     5.80693
_cell_angle_alpha  109.16558
_cell_angle_beta   109.16558
_cell_angle_gamma  110.08426
_cell_volume       150.72359
_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 0.76035 0.76035 0.00000 1.00000
  U2 U 0.51035 0.01035 0.50000 1.00000
  Re1 Re 0.26861 0.26861 0.00000 1.00000
  Re2 Re 0.01861 0.51861 0.50000 1.00000
  N1 N 0.21490 0.91900 0.70410 1.00000
  N2 N 0.77061 0.47293 0.70232 1.00000
  N3 N 0.66900 0.46490 0.20410 1.00000
  N4 N 0.22293 0.02061 0.20232 1.00000
  N5 N 0.26080 0.46490 0.79590 1.00000
  N6 N 0.81829 0.02061 0.79768 1.00000
  N7 N 0.77061 0.06829 0.29768 1.00000
  N8 N 0.21490 0.51080 0.29590 1.00000
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