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PrH7Pd4

Alexandria ALEX

Alex-ID: agm007336116 · 空间群: P1 (#1)

基础信息

化学式
PrH7Pd4
Alex-ID
agm007336116
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
129.96
ų
晶胞参数 a
3.9465
Å
晶胞参数 b
5.2751
Å
晶胞参数 c
7.8358
Å
α 角
70.74
°
β 角
60.54
°
γ 角
68.63
°

组成

元素组成(原子分数)
组成信息
化学式
PrH7Pd4
Pr
1.00 · 8.3%
H
7.00 · 58.3%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
-0.2733
eV/atom
校正后总能量
-51.5126
eV
原始总能量
-51.5126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1622
eV
费米能级态密度
2.6564
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_528_spg2

分解产物

PrH7Pd5 PrH4Pd H4Pd

计算时间

2024-03-16 01:53:12.779429

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: agm007336116).

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 agm007336116
data_agm007336116
_cell_length_a     3.94652
_cell_length_b     5.27507
_cell_length_c     7.83583
_cell_angle_alpha  70.73670
_cell_angle_beta   60.53818
_cell_angle_gamma  68.62537
_cell_volume       129.95985
_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 0.99934 0.92117 0.03732 1.00000
  H1 H 0.75000 0.15500 0.56661 1.00000
  H2 H 0.32712 0.88845 0.40179 1.00000
  H3 H 0.59261 0.26070 0.27216 1.00000
  H4 H 0.40444 0.75046 0.71078 1.00000
  H5 H 0.00722 0.43300 0.76136 1.00000
  H6 H 0.61915 0.03013 0.86376 1.00000
  H7 H 0.90635 0.56047 0.32564 1.00000
  Pd1 Pd 0.88966 0.81097 0.68799 1.00000
  Pd2 Pd 0.09299 0.20746 0.29765 1.00000
  Pd3 Pd 0.53677 0.38115 0.75046 1.00000
  Pd4 Pd 0.37435 0.60102 0.32448 1.00000
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