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Pr2Sm5DyHo

Alexandria ALEX

Alex-ID: agm005166319 · 空间群: I4/mcm (#140)

基础信息

化学式
Pr2Sm5DyHo
Alex-ID
agm005166319
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
613.65
ų
晶胞参数 a
8.6577
Å
晶胞参数 b
8.6577
Å
晶胞参数 c
10.2226
Å
α 角
115.05
°
β 角
115.05
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm5DyHo
Pr
4.00 · 22.2%
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2787
eV/atom
形成能
0.2748
eV/atom
校正后总能量
-79.7899
eV
原始总能量
-79.7899
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
26.3927
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pr3SmDy4 PrSmHo4 PrSm4 SmDy5

计算时间

2023-01-17 22:00:10.702328

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: agm005166319).

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 agm005166319
data_agm005166319
_cell_length_a     8.65771
_cell_length_b     8.65771
_cell_length_c     10.22260
_cell_angle_alpha  115.05320
_cell_angle_beta   115.05320
_cell_angle_gamma  90.00000
_cell_volume       613.64906
_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 0.12049 0.37951 0.00000 1.00000
  Pr2 Pr 0.62049 0.12049 1.00000 1.00000
  Pr3 Pr 0.37951 0.87951 0.00000 1.00000
  Pr4 Pr 0.87951 0.62049 0.00000 1.00000
  Sm1 Sm 0.92714 0.42714 0.28526 1.00000
  Sm2 Sm 0.64188 0.14188 0.71474 1.00000
  Sm3 Sm 0.07286 0.57286 0.71474 1.00000
  Sm4 Sm 0.14188 0.07286 0.71474 1.00000
  Sm5 Sm 0.57286 0.64188 0.71474 1.00000
  Sm6 Sm 0.85812 0.92714 0.28526 1.00000
  Sm7 Sm 0.42714 0.35812 0.28526 1.00000
  Sm8 Sm 0.35812 0.85812 0.28526 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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