导航

HEAS Data Platform · 材料科学计算数据库

PuH4Pd2Rh

Alexandria ALEX

Alex-ID: agm004852003 · 空间群: I-42m (#121)

基础信息

化学式
PuH4Pd2Rh
Alex-ID
agm004852003
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
83.58
ų
晶胞参数 a
4.7916
Å
晶胞参数 b
4.7916
Å
晶胞参数 c
4.7916
Å
α 角
113.42
°
β 角
113.42
°
γ 角
101.84
°

组成

元素组成(原子分数)
组成信息
化学式
PuH4Pd2Rh
Pu
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0438
eV/atom
形成能
-0.3083
eV/atom
校正后总能量
-47.4944
eV
原始总能量
-47.4944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0417
eV
费米能级态密度
14.1940
总磁矩
5.0007
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

Pu(H2Rh)3 PuH4Rh HPd PuPd3

计算时间

2022-07-14 08:53:25.561099

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: agm004852003).

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 agm004852003
data_agm004852003
_cell_length_a     4.79158
_cell_length_b     4.79158
_cell_length_c     4.79158
_cell_angle_alpha  113.41515
_cell_angle_beta   113.41515
_cell_angle_gamma  101.84231
_cell_volume       83.58178
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.63231 0.63231 0.61103 1.00000
  H2 H 0.97873 0.36769 0.00000 1.00000
  H3 H 0.36769 0.97873 0.00000 1.00000
  H4 H 0.02127 0.02127 0.38897 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
获取直接链接