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Hf3P4Pd3

Alexandria ALEX

Alex-ID: agm008452425 · 空间群: I-43d (#220)

基础信息

化学式
Hf3P4Pd3
Alex-ID
agm008452425
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
338.48
ų
晶胞参数 a
7.6042
Å
晶胞参数 b
7.6042
Å
晶胞参数 c
7.6042
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3P4Pd3
Hf
6.00 · 30.0%
P
8.00 · 40.0%
Pd
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.2405
eV/atom
形成能
-0.7369
eV/atom
校正后总能量
-148.8942
eV
原始总能量
-148.8942
eV

电子结构

间接带隙
1.1817
eV
直接带隙
1.4099
eV
费米能级态密度
-0.0249
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_25_spg24

分解产物

Hf5P7Pd9 P2Pd HfP

计算时间

2024-06-01 06:50:33.471305

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: agm008452425).

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 agm008452425
data_agm008452425
_cell_length_a     7.60419
_cell_length_b     7.60419
_cell_length_c     7.60419
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       338.48294
_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
  Hf1 Hf 0.87500 0.12500 0.75000 1.00000
  Hf2 Hf 0.62500 0.37500 0.25000 1.00000
  Hf3 Hf 0.25000 0.62500 0.37500 1.00000
  Hf4 Hf 0.75000 0.87500 0.12500 1.00000
  Hf5 Hf 0.12500 0.75000 0.87500 1.00000
  Hf6 Hf 0.37500 0.25000 0.62500 1.00000
  P1 P 0.32219 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.32219 1.00000
  P3 P 0.17781 0.17781 0.17781 1.00000
  P4 P 0.82219 0.50000 0.00000 1.00000
  P5 P 0.00000 0.32219 0.50000 1.00000
  P6 P 0.50000 0.00000 0.82219 1.00000
  P7 P 0.00000 0.82219 0.50000 1.00000
  P8 P 0.67781 0.67781 0.67781 1.00000
  Pd1 Pd 0.37500 0.62500 0.75000 1.00000
  Pd2 Pd 0.12500 0.87500 0.25000 1.00000
  Pd3 Pd 0.25000 0.12500 0.87500 1.00000
  Pd4 Pd 0.75000 0.37500 0.62500 1.00000
  Pd5 Pd 0.62500 0.75000 0.37500 1.00000
  Pd6 Pd 0.87500 0.25000 0.12500 1.00000
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