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PuAs(H3Pd)2

Alexandria ALEX

Alex-ID: agm007706502 · 空间群: Imma (#74)

基础信息

化学式
PuAs(H3Pd)2
Alex-ID
agm007706502
元素数
4
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
215.07
ų
晶胞参数 a
5.5145
Å
晶胞参数 b
6.8366
Å
晶胞参数 c
6.8366
Å
α 角
86.28
°
β 角
113.59
°
γ 角
113.59
°

组成

元素组成(原子分数)
组成信息
化学式
PuAs(H3Pd)2
Pu
2.00 · 10.0%
As
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
0.1252
eV/atom
形成能
-0.2035
eV/atom
校正后总能量
-101.6817
eV
原始总能量
-101.6817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
18.7507
总磁矩
-10.9286
μB

其他信息

原型 ID

ABC2D6_887_spg15

分解产物

PuAsHPd H4Pd AsH9 PuH3

计算时间

2025-05-28 02:05:05

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: agm007706502).

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 agm007706502
data_agm007706502
_cell_length_a     5.51449
_cell_length_b     6.83657
_cell_length_c     6.83656
_cell_angle_alpha  86.28412
_cell_angle_beta   113.58947
_cell_angle_gamma  113.58936
_cell_volume       215.06508
_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 0.25000 0.26276 0.73724 1.00000
  Pu2 Pu 0.74999 0.73723 0.26277 1.00000
  As1 As 0.25001 0.89756 0.10244 1.00000
  As2 As 0.75001 0.10248 0.89752 1.00000
  H1 H 0.19874 0.04789 0.44369 1.00000
  H2 H 0.30122 0.55630 0.95210 1.00000
  H3 H 0.80117 0.95210 0.55630 1.00000
  H4 H 0.69880 0.44370 0.04791 1.00000
  H5 H 0.79454 0.05024 0.44530 1.00000
  H6 H 0.70543 0.55471 0.94976 1.00000
  H7 H 0.20540 0.94975 0.55470 1.00000
  H8 H 0.29457 0.44529 0.05025 1.00000
  H9 H 0.62306 0.36122 0.38865 1.00000
  H10 H 0.87698 0.61135 0.63879 1.00000
  H11 H 0.37697 0.63877 0.61136 1.00000
  H12 H 0.12307 0.38863 0.36123 1.00000
  Pd1 Pd 0.73635 0.23718 0.23740 1.00000
  Pd2 Pd 0.76366 0.76260 0.76282 1.00000
  Pd3 Pd 0.26368 0.76283 0.76259 1.00000
  Pd4 Pd 0.23636 0.23740 0.23717 1.00000
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