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Sr(Pr3Au4)2

Alexandria ALEX

Alex-ID: agm072931175 · 空间群: R-3 (#148)

基础信息

化学式
Sr(Pr3Au4)2
Alex-ID
agm072931175
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
417.84
ų
晶胞参数 a
7.8746
Å
晶胞参数 b
7.8746
Å
晶胞参数 c
7.8746
Å
α 角
70.14
°
β 角
70.14
°
γ 角
70.14
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(Pr3Au4)2
Sr
1.00 · 6.7%
Pr
6.00 · 40.0%
Au
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1571
eV/atom
形成能
-0.6257
eV/atom
校正后总能量
-65.9969
eV
原始总能量
-65.9969
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
13.9340
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Sr5Au6 SrPrAu4 PrAu

计算时间

2024-10-07 08:17:46.687905

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: agm072931175).

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 agm072931175
data_agm072931175
_cell_length_a     7.87455
_cell_length_b     7.87455
_cell_length_c     7.87455
_cell_angle_alpha  70.14395
_cell_angle_beta   70.14395
_cell_angle_gamma  70.14395
_cell_volume       417.84223
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.85019 0.57650 0.34239 1.00000
  Pr2 Pr 0.57650 0.34239 0.85019 1.00000
  Pr3 Pr 0.34239 0.85019 0.57650 1.00000
  Pr4 Pr 0.14981 0.42350 0.65761 1.00000
  Pr5 Pr 0.42350 0.65761 0.14981 1.00000
  Pr6 Pr 0.65761 0.14981 0.42350 1.00000
  Au1 Au 0.71555 0.71555 0.71555 1.00000
  Au2 Au 0.28445 0.28445 0.28445 1.00000
  Au3 Au 0.17033 0.57724 0.95763 1.00000
  Au4 Au 0.57724 0.95763 0.17033 1.00000
  Au5 Au 0.95763 0.17033 0.57724 1.00000
  Au6 Au 0.82967 0.42276 0.04237 1.00000
  Au7 Au 0.42276 0.04237 0.82967 1.00000
  Au8 Au 0.04237 0.82967 0.42276 1.00000
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