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PrGe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007453098 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PrGe(H4Pd)2
Alex-ID
agm007453098
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
113.42
ų
晶胞参数 a
6.7462
Å
晶胞参数 b
6.7462
Å
晶胞参数 c
6.2125
Å
α 角
45.98
°
β 角
134.02
°
γ 角
144.02
°

组成

元素组成（原子分数）
组成信息
化学式
PrGe(H4Pd)2
Pr
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2293
eV/atom
形成能
-0.1370
eV/atom
校正后总能量
-47.3483
eV
原始总能量
-47.3483
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
1.8805
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_45_spg166

分解产物

GeH8 PrH4Pd GePd2

计算时间

2025-06-13 15:02:18

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: agm007453098).

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 agm007453098
data_agm007453098
_cell_length_a     6.74615
_cell_length_b     6.74615
_cell_length_c     6.21249
_cell_angle_alpha  45.98418
_cell_angle_beta   134.01582
_cell_angle_gamma  144.02251
_cell_volume       113.41749
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00170 0.99830 0.32575 1.00000
  H2 H 0.26274 0.73726 0.37243 1.00000
  H3 H 0.99830 0.00170 0.67425 1.00000
  H4 H 0.73726 0.26274 0.62757 1.00000
  H5 H 0.50200 0.02963 0.04293 1.00000
  H6 H 0.49800 0.97037 0.95707 1.00000
  H7 H 0.97037 0.49800 0.04293 1.00000
  H8 H 0.02963 0.50200 0.95707 1.00000
  Pd1 Pd 0.66602 0.33398 0.25969 1.00000
  Pd2 Pd 0.33398 0.66602 0.74031 1.00000
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