导航

HEAS Data Platform · 材料科学计算数据库

Pr(HPd2)3

Alexandria ALEX

Alex-ID: agm007333785 · 空间群: P1 (#1)

基础信息

化学式
Pr(HPd2)3
Alex-ID
agm007333785
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
132.04
ų
晶胞参数 a
4.8663
Å
晶胞参数 b
5.3003
Å
晶胞参数 c
5.4016
Å
α 角
97.10
°
β 角
95.32
°
γ 角
105.55
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(HPd2)3
Pr
1.00 · 10.0%
H
3.00 · 30.0%
Pd
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-0.3824
eV/atom
校正后总能量
-49.4838
eV
原始总能量
-49.4838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2672
eV
费米能级态密度
3.1718
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_398_spg160

分解产物

Pr2H3Pd17 HPd Pr4HPd12

计算时间

2024-03-15 17:09:06.998066

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: agm007333785).

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 agm007333785
data_agm007333785
_cell_length_a     4.86635
_cell_length_b     5.30033
_cell_length_c     5.40161
_cell_angle_alpha  97.09800
_cell_angle_beta   95.32005
_cell_angle_gamma  105.54563
_cell_volume       132.04081
_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 0.80302 0.28878 0.14849 1.00000
  H1 H 0.57608 0.31978 0.68534 1.00000
  H2 H 0.68737 0.74503 0.31380 1.00000
  H3 H 0.16970 0.85247 0.97538 1.00000
  Pd1 Pd 0.37883 0.47103 0.45766 1.00000
  Pd2 Pd 0.09708 0.88340 0.30200 1.00000
  Pd3 Pd 0.21526 0.14252 0.81862 1.00000
  Pd4 Pd 0.48805 0.70170 0.00126 1.00000
  Pd5 Pd 0.65182 0.00637 0.57685 1.00000
  Pd6 Pd 0.93279 0.58891 0.72061 1.00000
获取直接链接