导航

HEAS Data Platform · 材料科学计算数据库

Pr2(H2Pd)3

Alexandria ALEX

Alex-ID: agm006583323 · 空间群: C2/m (#12)

基础信息

化学式
Pr2(H2Pd)3
Alex-ID
agm006583323
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
133.28
ų
晶胞参数 a
5.9465
Å
晶胞参数 b
5.9465
Å
晶胞参数 c
6.3651
Å
α 角
57.83
°
β 角
57.83
°
γ 角
46.61
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2(H2Pd)3
Pr
2.00 · 18.2%
H
6.00 · 54.5%
Pd
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-0.5393
eV/atom
校正后总能量
-50.5176
eV
原始总能量
-50.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0248
eV
费米能级态密度
2.6490
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_740_spg12

分解产物

PrH3 PrH4Pd Pr4HPd12

计算时间

2024-02-28 15:29:00.315100

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: agm006583323).

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 agm006583323
data_agm006583323
_cell_length_a     5.94647
_cell_length_b     5.94647
_cell_length_c     6.36514
_cell_angle_alpha  57.82784
_cell_angle_beta   57.82784
_cell_angle_gamma  46.61480
_cell_volume       133.27574
_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 0.29391 0.29391 0.70365 1.00000
  Pr2 Pr 0.70609 0.70609 0.29635 1.00000
  H1 H 0.20274 0.20274 0.42936 1.00000
  H2 H 0.37602 0.83101 0.07761 1.00000
  H3 H 0.16899 0.62398 0.92239 1.00000
  H4 H 0.62398 0.16899 0.92239 1.00000
  H5 H 0.83101 0.37602 0.07761 1.00000
  H6 H 0.79726 0.79726 0.57064 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.01788 0.01788 0.70267 1.00000
  Pd3 Pd 0.98212 0.98212 0.29733 1.00000
获取直接链接