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Pu2U(VN2)3

Alexandria ALEX

Alex-ID: agm040490943 · 空间群: C2/m (#12)

基础信息

化学式
Pu2U(VN2)3
Alex-ID
agm040490943
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
136.55
ų
晶胞参数 a
5.5178
Å
晶胞参数 b
5.5178
Å
晶胞参数 c
5.4913
Å
α 角
80.39
°
β 角
80.39
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2U(VN2)3
Pu
2.00 · 16.7%
U
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1644
eV/atom
形成能
-1.2822
eV/atom
校正后总能量
-130.4095
eV
原始总能量
-130.4095
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.8043
总磁矩
9.2053
μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

PuVN2 UVN2

计算时间

2024-10-15 05:11:51.092895

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: agm040490943).

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 agm040490943
data_agm040490943
_cell_length_a     5.51778
_cell_length_b     5.51778
_cell_length_c     5.49129
_cell_angle_alpha  80.39019
_cell_angle_beta   80.39019
_cell_angle_gamma  119.95972
_cell_volume       136.54610
_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 0.66670 0.33330 0.00000 1.00000
  Pu2 Pu 0.33330 0.66670 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  V1 V 0.82702 0.17298 0.50000 1.00000
  V2 V 0.17298 0.82702 0.50000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57617 0.90425 0.28709 1.00000
  N2 N 0.76829 0.76829 0.71495 1.00000
  N3 N 0.42383 0.09575 0.71291 1.00000
  N4 N 0.90425 0.57617 0.28709 1.00000
  N5 N 0.23171 0.23171 0.28505 1.00000
  N6 N 0.09575 0.42383 0.71291 1.00000
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