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SrU2Pa2N7

Alexandria ALEX

Alex-ID: agm004589129 · 空间群: Imm2 (#44)

基础信息

化学式
SrU2Pa2N7
Alex-ID
agm004589129
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
207.42
ų
晶胞参数 a
4.7170
Å
晶胞参数 b
4.7305
Å
晶胞参数 c
9.8775
Å
α 角
103.85
°
β 角
103.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrU2Pa2N7
Sr
1.00 · 8.3%
U
2.00 · 16.7%
Pa
2.00 · 16.7%
N
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3105
eV/atom
形成能
-1.4092
eV/atom
校正后总能量
-115.8408
eV
原始总能量
-115.8408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
4.3441
总磁矩
1.8137
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

SrU2N4 Sr2UN3 U(PaN2)6 UN

计算时间

2022-06-26 01:55:33.004535

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: agm004589129).

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 agm004589129
data_agm004589129
_cell_length_a     4.71702
_cell_length_b     4.73046
_cell_length_c     9.87753
_cell_angle_alpha  103.85441
_cell_angle_beta   103.81428
_cell_angle_gamma  90.00000
_cell_volume       207.41973
_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
  Sr1 Sr 1.00000 0.09646 1.00000 1.00000
  U1 U 0.38977 0.39447 0.77955 1.00000
  U2 U 0.61023 0.61493 0.22045 1.00000
  Pa1 Pa 0.24957 0.75226 0.49914 1.00000
  Pa2 Pa 0.75043 0.25312 0.50086 1.00000
  N1 N 0.36714 0.85914 0.73427 1.00000
  N2 N 0.72625 0.73068 0.45251 1.00000
  N3 N 0.12947 0.61683 0.25894 1.00000
  N4 N 0.63286 0.12487 0.26573 1.00000
  N5 N 0.27375 0.27818 0.54749 1.00000
  N6 N 0.87053 0.35789 0.74106 1.00000
  N7 N 0.50000 0.42083 1.00000 1.00000
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