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PrSi2Au3

Alexandria ALEX

Alex-ID: agm005669727 · 空间群: C2/m (#12)

基础信息

化学式
PrSi2Au3
Alex-ID
agm005669727
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
236.46
ų
晶胞参数 a
4.3210
Å
晶胞参数 b
7.6084
Å
晶胞参数 c
8.2359
Å
α 角
114.24
°
β 角
105.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSi2Au3
Pr
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-0.4987
eV/atom
校正后总能量
-56.9086
eV
原始总能量
-56.9086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
4.7540
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

Pr(SiAu)2 Pr(SiAu2)2

计算时间

2023-08-24 22:47:20.327850

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: agm005669727).

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 agm005669727
data_agm005669727
_cell_length_a     4.32103
_cell_length_b     7.60844
_cell_length_c     8.23588
_cell_angle_alpha  114.23677
_cell_angle_beta   105.20833
_cell_angle_gamma  90.00000
_cell_volume       236.46124
_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 0.15055 0.07261 0.30111 1.00000
  Pr2 Pr 0.84945 0.92739 0.69889 1.00000
  Si1 Si 0.51340 0.16307 0.02680 1.00000
  Si2 Si 0.48660 0.83693 0.97320 1.00000
  Si3 Si 0.18953 0.68919 0.37907 1.00000
  Si4 Si 0.81047 0.31081 0.62093 1.00000
  Au1 Au 0.68216 0.41209 0.36432 1.00000
  Au2 Au 0.04091 0.36000 0.08182 1.00000
  Au3 Au 0.38144 0.26816 0.76287 1.00000
  Au4 Au 0.61856 0.73184 0.23713 1.00000
  Au5 Au 0.95909 0.64000 0.91818 1.00000
  Au6 Au 0.31784 0.58791 0.63568 1.00000
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