PuZn3

Alexandria ALEX

Alex-ID: agm010210010 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

PuZn3

Alex-ID

agm010210010

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

439.32

Å³

晶胞参数 a

5.4119

晶胞参数 b

5.4119

晶胞参数 c

17.3197

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

PuZn3

6.00 · 25.0%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0352

eV/atom

形成能

-0.1372

eV/atom

校正后总能量

-112.2934

原始总能量

-112.2934

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

41.2774

总磁矩

33.3564

μB

其他信息

原型 ID

AB3_37_spg194

分解产物

Pu2Zn17 PuZn2

计算时间

2024-07-14 16:02:39.398794

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: agm010210010).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010210010
data_agm010210010
_cell_length_a     5.41193
_cell_length_b     5.41193
_cell_length_c     17.31974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       439.31573
_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 0.66667 0.33333 0.52835 1.00000
  Pu2 Pu 0.33333 0.66667 0.02835 1.00000
  Pu3 Pu 0.33333 0.66667 0.47165 1.00000
  Pu4 Pu 0.66667 0.33333 0.97165 1.00000
  Pu5 Pu 0.66667 0.33333 0.75000 1.00000
  Pu6 Pu 0.33333 0.66667 0.25000 1.00000
  Zn1 Zn 0.33461 0.16730 0.12712 1.00000
  Zn2 Zn 0.83270 0.16730 0.12712 1.00000
  Zn3 Zn 0.83270 0.66539 0.12712 1.00000
  Zn4 Zn 0.66539 0.83270 0.62712 1.00000
  Zn5 Zn 0.16730 0.83270 0.62712 1.00000
  Zn6 Zn 0.16730 0.33461 0.62712 1.00000
  Zn7 Zn 0.16730 0.83270 0.87288 1.00000
  Zn8 Zn 0.66539 0.83270 0.87288 1.00000
  Zn9 Zn 0.16730 0.33461 0.87288 1.00000
  Zn10 Zn 0.83270 0.16730 0.37288 1.00000
  Zn11 Zn 0.33461 0.16730 0.37288 1.00000
  Zn12 Zn 0.83270 0.66539 0.37288 1.00000
  Zn13 Zn 0.66667 0.33333 0.25000 1.00000
  Zn14 Zn 0.33333 0.66667 0.75000 1.00000
  Zn15 Zn 0.00000 0.00000 0.25000 1.00000
  Zn16 Zn 0.00000 0.00000 0.75000 1.00000
  Zn17 Zn 0.00000 0.00000 0.00000 1.00000
  Zn18 Zn 0.00000 0.00000 0.50000 1.00000

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