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Pu3Hf2UP6

Alexandria ALEX

Alex-ID: agm004652152 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pu3Hf2UP6
Alex-ID
agm004652152
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
246.66
ų
晶胞参数 a
6.6992
Å
晶胞参数 b
6.6992
Å
晶胞参数 c
6.7221
Å
α 角
99.57
°
β 角
99.57
°
γ 角
119.91
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Hf2UP6
Pu
3.00 · 25.0%
Hf
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-1.2049
eV/atom
校正后总能量
-121.1085
eV
原始总能量
-121.1085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
29.3609
总磁矩
6.6729
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

PuHfP2 PuHf(UP2)2 Pu5UP6

计算时间

2022-06-28 19:21:48.479685

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: agm004652152).

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 agm004652152
data_agm004652152
_cell_length_a     6.69918
_cell_length_b     6.69918
_cell_length_c     6.72207
_cell_angle_alpha  99.57305
_cell_angle_beta   99.57305
_cell_angle_gamma  119.90574
_cell_volume       246.66415
_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 0.16498 0.83502 0.50000 1.00000
  Pu2 Pu 0.83502 0.16498 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.33220 0.66780 0.00000 1.00000
  Hf2 Hf 0.66780 0.33220 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.92210 0.58186 0.76356 1.00000
  P2 P 0.73912 0.73912 0.23268 1.00000
  P3 P 0.07790 0.41814 0.23644 1.00000
  P4 P 0.58186 0.92210 0.76356 1.00000
  P5 P 0.26088 0.26088 0.76732 1.00000
  P6 P 0.41814 0.07790 0.23644 1.00000
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