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Pu2ZnH7

Alexandria ALEX

Alex-ID: agm006202097 · 空间群: P-1 (#2)

基础信息

化学式
Pu2ZnH7
Alex-ID
agm006202097
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
121.45
ų
晶胞参数 a
4.9538
Å
晶胞参数 b
4.9554
Å
晶胞参数 c
5.8213
Å
α 角
96.85
°
β 角
80.55
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2ZnH7
H
7.00 · 70.0%
Pu
2.00 · 20.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2172
eV/atom
形成能
-0.1762
eV/atom
校正后总能量
-54.3819
eV
原始总能量
-54.3819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
16.9298
总磁矩
11.0005
μB

其他信息

原型 ID

AB2C7_782_spg2

分解产物

ZnH2 Zn PuH3

计算时间

2024-02-01 15:41:18

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: agm006202097).

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 agm006202097
data_agm006202097
_cell_length_a     4.95377
_cell_length_b     4.95542
_cell_length_c     5.82131
_cell_angle_alpha  96.84728
_cell_angle_beta   80.55352
_cell_angle_gamma  120.41901
_cell_volume       121.44977
_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
  H1 H 0.12982 0.73171 0.15602 1.00000
  H2 H 0.81789 0.98068 0.83734 1.00000
  H3 H 0.36390 0.52863 0.83707 1.00000
  H4 H 0.12281 0.18951 0.16856 1.00000
  H5 H 0.46853 0.85282 0.49635 1.00000
  H6 H 0.58381 0.18329 0.15703 1.00000
  H7 H 0.82439 0.52225 0.82519 1.00000
  Pu1 Pu 0.33516 0.01256 0.82469 1.00000
  Pu2 Pu 0.61235 0.69980 0.16896 1.00000
  Zn1 Zn 0.97372 0.35613 0.99697 1.00000
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