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Pr3Sm3Au4

Alexandria ALEX

Alex-ID: agm005687685 · 空间群: Amm2 (#38)

基础信息

化学式
Pr3Sm3Au4
Alex-ID
agm005687685
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
276.70
ų
晶胞参数 a
3.8971
Å
晶胞参数 b
8.4266
Å
晶胞参数 c
8.4266
Å
α 角
90.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Sm3Au4
Pr
3.00 · 30.0%
Sm
3.00 · 30.0%
Au
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0233
eV/atom
形成能
-0.6374
eV/atom
校正后总能量
-48.0058
eV
原始总能量
-48.0058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
10.5684
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

PrSmAu Pr2Au SmAu

计算时间

2023-06-29 09:01:21.443200

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: agm005687685).

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 agm005687685
data_agm005687685
_cell_length_a     3.89706
_cell_length_b     8.42662
_cell_length_c     8.42661
_cell_angle_alpha  90.72652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.69959
_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 0.00000 0.50026 0.99683 1.00000
  Pr2 Pr 0.00000 0.00317 0.49974 1.00000
  Pr3 Pr 0.50000 0.16162 0.83838 1.00000
  Sm1 Sm 0.50000 0.83360 0.16640 1.00000
  Sm2 Sm 0.50000 0.33912 0.33369 1.00000
  Sm3 Sm 0.50000 0.66631 0.66088 1.00000
  Au1 Au 0.00000 0.62963 0.37037 1.00000
  Au2 Au 0.00000 0.37514 0.62486 1.00000
  Au3 Au 0.00000 0.86589 0.87473 1.00000
  Au4 Au 0.00000 0.12527 0.13411 1.00000
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