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Pr4SmY10

Alexandria ALEX

Alex-ID: agm005997259 · 空间群: I4/m (#87)

基础信息

化学式
Pr4SmY10
Alex-ID
agm005997259
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
518.31
ų
晶胞参数 a
10.6873
Å
晶胞参数 b
8.7779
Å
晶胞参数 c
8.7779
Å
α 角
68.25
°
β 角
52.50
°
γ 角
52.50
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4SmY10
Pr
4.00 · 26.7%
Sm
1.00 · 6.7%
Y
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.3566
eV/atom
形成能
0.3472
eV/atom
校正后总能量
-83.2812
eV
原始总能量
-83.2812
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
24.5466
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_62_spg87

分解产物

PrSmY4 PrY2

计算时间

2023-08-08 19:18:13.050569

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: agm005997259).

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 agm005997259
data_agm005997259
_cell_length_a     10.68730
_cell_length_b     8.77795
_cell_length_c     8.77795
_cell_angle_alpha  68.24819
_cell_angle_beta   52.50021
_cell_angle_gamma  52.50022
_cell_volume       518.31050
_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 0.33375 0.73274 0.59977 1.00000
  Pr2 Pr 0.93352 0.40023 0.73274 1.00000
  Pr3 Pr 0.06648 0.59977 0.26726 1.00000
  Pr4 Pr 0.66625 0.26726 0.40023 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54631 0.32325 0.90542 1.00000
  Y3 Y 0.13044 0.09458 0.32325 1.00000
  Y4 Y 0.54826 0.90542 0.67675 1.00000
  Y5 Y 0.77499 0.67675 0.09458 1.00000
  Y6 Y 0.45369 0.67675 0.09458 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22501 0.32325 0.90542 1.00000
  Y9 Y 0.45174 0.09458 0.32325 1.00000
  Y10 Y 0.86956 0.90542 0.67675 1.00000
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