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Pu2Zr3UN6

Alexandria ALEX

Alex-ID: agm004654091 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pu2Zr3UN6
Alex-ID
agm004654091
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
160.71
ų
晶胞参数 a
5.7940
Å
晶胞参数 b
5.7940
Å
晶胞参数 c
5.8530
Å
α 角
99.50
°
β 角
99.50
°
γ 角
119.96
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Zr3UN6
Pu
2.00 · 16.7%
Zr
3.00 · 25.0%
U
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-1.7251
eV/atom
校正后总能量
-134.0131
eV
原始总能量
-134.0131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
14.8108
总磁矩
9.9833
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Pu2Zr3UN6

计算时间

2022-06-28 08:56:18.878788

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: agm004654091).

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 agm004654091
data_agm004654091
_cell_length_a     5.79405
_cell_length_b     5.79405
_cell_length_c     5.85295
_cell_angle_alpha  99.49579
_cell_angle_beta   99.49579
_cell_angle_gamma  119.96172
_cell_volume       160.70850
_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
  Pu1 Pu 0.33342 0.66658 0.00000 1.00000
  Pu2 Pu 0.66658 0.33342 0.00000 1.00000
  Zr1 Zr 0.16955 0.83045 0.50000 1.00000
  Zr2 Zr 0.83045 0.16955 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.91259 0.58754 0.73754 1.00000
  N2 N 0.76359 0.76359 0.26224 1.00000
  N3 N 0.08741 0.41246 0.26246 1.00000
  N4 N 0.58754 0.91259 0.73754 1.00000
  N5 N 0.23641 0.23641 0.73776 1.00000
  N6 N 0.41246 0.08741 0.26246 1.00000
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