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PrPtAu4

Alexandria ALEX

Alex-ID: agm070053680 · 空间群: R3m (#160)

基础信息

化学式
PrPtAu4
Alex-ID
agm070053680
元素数
3
位点数
6
空间群
R3m (#160)
晶系
trigonal
体积
121.12
ų
晶胞参数 a
5.5558
Å
晶胞参数 b
5.5558
Å
晶胞参数 c
5.5491
Å
α 角
60.13
°
β 角
119.87
°
γ 角
120.25
°

组成

元素组成(原子分数)
组成信息
化学式
PrPtAu4
Pr
1.00 · 16.7%
Pt
1.00 · 16.7%
Au
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5297
eV/atom
校正后总能量
-27.1599
eV
原始总能量
-27.1599
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
2.6452
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

PrPtAu4

计算时间

2025-04-14 12:42:36

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: agm070053680).

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 agm070053680
data_agm070053680
_cell_length_a     5.55582
_cell_length_b     5.55582
_cell_length_c     5.54908
_cell_angle_alpha  60.12787
_cell_angle_beta   119.87213
_cell_angle_gamma  120.25298
_cell_volume       121.11526
_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 0.37766 0.62234 0.04223 1.00000
  Pt1 Pt 0.74833 0.25167 0.66776 1.00000
  Au1 Au 0.74976 0.25024 0.17100 1.00000
  Au2 Au 0.24685 0.25055 0.66960 1.00000
  Au3 Au 0.74945 0.75315 0.66960 1.00000
  Au4 Au 0.12364 0.87636 0.29413 1.00000
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