导航

HEAS Data Platform · 材料科学计算数据库

Pr2H8Pd

Alexandria ALEX

Alex-ID: agm006450004 · 空间群: C2/m (#12)

基础信息

化学式
Pr2H8Pd
Alex-ID
agm006450004
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
111.62
ų
晶胞参数 a
4.2007
Å
晶胞参数 b
4.2005
Å
晶胞参数 c
7.4371
Å
α 角
87.88
°
β 角
113.83
°
γ 角
110.49
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2H8Pd
Pr
2.00 · 18.2%
H
8.00 · 72.7%
Pd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-0.4457
eV/atom
校正后总能量
-45.5816
eV
原始总能量
-45.5816
eV

电子结构

间接带隙
0.4691
eV
直接带隙
0.5526
eV
费米能级态密度
0.0147
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_388_spg12

分解产物

PrH3 PrH4Pd H2

计算时间

2024-02-29 20:16:59.793680

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: agm006450004).

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 agm006450004
data_agm006450004
_cell_length_a     4.20073
_cell_length_b     4.20054
_cell_length_c     7.43708
_cell_angle_alpha  87.88059
_cell_angle_beta   113.82545
_cell_angle_gamma  110.48701
_cell_volume       111.61599
_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 0.11643 0.69594 0.31236 1.00000
  Pr2 Pr 0.88357 0.30406 0.68764 1.00000
  H1 H 0.45560 0.65176 0.11465 1.00000
  H2 H 0.37844 0.77278 0.65118 1.00000
  H3 H 0.24279 0.24263 0.50023 1.00000
  H4 H 0.96281 0.15937 0.11429 1.00000
  H5 H 0.75721 0.75737 0.49977 1.00000
  H6 H 0.62156 0.22722 0.34882 1.00000
  H7 H 0.54440 0.34824 0.88535 1.00000
  H8 H 0.03719 0.84063 0.88571 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
获取直接链接