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PrGaPd3

Alexandria ALEX

Alex-ID: agm068306069 · 空间群: I4mm (#107)

基础信息

化学式
PrGaPd3
Alex-ID
agm068306069
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
97.28
ų
晶胞参数 a
6.3379
Å
晶胞参数 b
6.3379
Å
晶胞参数 c
6.3379
Å
α 角
141.65
°
β 角
141.65
°
γ 角
55.35
°

组成

元素组成(原子分数)
组成信息
化学式
PrGaPd3
Pr
1.00 · 20.0%
Ga
1.00 · 20.0%
Pd
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.7440
eV/atom
校正后总能量
-27.1115
eV
原始总能量
-27.1115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
1.8976
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

Pr4GaPd12 PrGaPd2 Pr(Ga2Pd3)2

计算时间

2025-04-16 14:32:16

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: agm068306069).

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 agm068306069
data_agm068306069
_cell_length_a     6.33786
_cell_length_b     6.33786
_cell_length_c     6.33786
_cell_angle_alpha  141.65219
_cell_angle_beta   141.65219
_cell_angle_gamma  55.35307
_cell_volume       97.27952
_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 0.61543 0.61543 0.00000 1.00000
  Ga1 Ga 0.97758 0.97758 0.00000 1.00000
  Pd1 Pd 0.85453 0.35453 0.50000 1.00000
  Pd2 Pd 0.35453 0.85453 0.50000 1.00000
  Pd3 Pd 0.19463 0.19463 0.00000 1.00000
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