导航

HEAS Data Platform · 材料科学计算数据库

Pr(H5Pd2)2

Alexandria ALEX

Alex-ID: agm006519829 · 空间群: P-1 (#2)

基础信息

化学式
Pr(H5Pd2)2
Alex-ID
agm006519829
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
146.55
ų
晶胞参数 a
4.8695
Å
晶胞参数 b
4.3329
Å
晶胞参数 c
7.6075
Å
α 角
90.64
°
β 角
113.38
°
γ 角
95.14
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(H5Pd2)2
Pr
1.00 · 6.7%
H
10.00 · 66.7%
Pd
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0854
eV/atom
形成能
-0.2237
eV/atom
校正后总能量
-61.3080
eV
原始总能量
-61.3080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2523
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_162_spg2

分解产物

PrH7Pd5 PrH4Pd H4Pd

计算时间

2024-02-26 10:33:58

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: agm006519829).

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 agm006519829
data_agm006519829
_cell_length_a     4.86949
_cell_length_b     4.33290
_cell_length_c     7.60752
_cell_angle_alpha  90.64265
_cell_angle_beta   113.37785
_cell_angle_gamma  95.14043
_cell_volume       146.54976
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.06064 0.21620 0.92597 1.00000
  H2 H 0.31878 0.82624 0.87190 1.00000
  H3 H 0.69979 0.99597 0.67244 1.00000
  H4 H 0.96303 0.26752 0.48404 1.00000
  H5 H 0.57369 0.68102 0.21990 1.00000
  H6 H 0.03697 0.73248 0.51596 1.00000
  H7 H 0.68122 0.17376 0.12810 1.00000
  H8 H 0.42631 0.31898 0.78010 1.00000
  H9 H 0.93936 0.78380 0.07403 1.00000
  H10 H 0.30021 0.00403 0.32756 1.00000
  Pd1 Pd 0.92342 0.92562 0.30518 1.00000
  Pd2 Pd 0.30439 0.94429 0.09853 1.00000
  Pd3 Pd 0.69561 0.05571 0.90147 1.00000
  Pd4 Pd 0.07658 0.07438 0.69482 1.00000
获取直接链接