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PuZn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007708358 · 空间群: P2_1/m (#11)

基础信息

化学式
PuZn(H3Pd)2
Alex-ID
agm007708358
元素数
4
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
189.14
ų
晶胞参数 a
3.8469
Å
晶胞参数 b
6.4626
Å
晶胞参数 c
8.5188
Å
α 角
116.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuZn(H3Pd)2
Pu
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1088
eV/atom
形成能
-0.2401
eV/atom
校正后总能量
-95.6702
eV
原始总能量
-95.6702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0135
eV
费米能级态密度
21.9767
总磁矩
10.5769
μB

其他信息

原型 ID

ABC2D6_3283_spg11

分解产物

ZnHPd2 H4Pd ZnPd PuH3

计算时间

2025-05-27 06:28:52

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: agm007708358).

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 agm007708358
data_agm007708358
_cell_length_a     3.84687
_cell_length_b     6.46257
_cell_length_c     8.51879
_cell_angle_alpha  116.73410
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00142
_cell_volume       189.14388
_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 0.75000 0.29215 0.58627 1.00000
  Pu2 Pu 0.25000 0.70785 0.41373 1.00000
  Zn1 Zn 0.74999 0.80157 0.15274 1.00000
  Zn2 Zn 0.25001 0.19843 0.84726 1.00000
  H1 H 0.75000 0.18733 0.83488 1.00000
  H2 H 0.24998 0.08957 0.56290 1.00000
  H3 H 0.25000 0.81267 0.16512 1.00000
  H4 H 0.75002 0.91043 0.43710 1.00000
  H5 H 0.24999 0.30921 0.11695 1.00000
  H6 H 0.25001 0.83369 0.75822 1.00000
  H7 H 0.75001 0.69079 0.88305 1.00000
  H8 H 0.74999 0.16631 0.24178 1.00000
  H9 H 0.74999 0.59402 0.24262 1.00000
  H10 H 0.75000 0.62626 0.53636 1.00000
  H11 H 0.25001 0.40598 0.75738 1.00000
  H12 H 0.25000 0.37374 0.46364 1.00000
  Pd1 Pd 0.25001 0.12794 0.24502 1.00000
  Pd2 Pd 0.24997 0.69366 0.91643 1.00000
  Pd3 Pd 0.74999 0.87206 0.75498 1.00000
  Pd4 Pd 0.75003 0.30634 0.08357 1.00000
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