导航

HEAS Data Platform · 材料科学计算数据库

Pr5Sm2DyHo

Alexandria ALEX

Alex-ID: agm005166316 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Pr5Sm2DyHo
Alex-ID
agm005166316
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
632.25
ų
晶胞参数 a
8.6858
Å
晶胞参数 b
8.6858
Å
晶胞参数 c
10.3900
Å
α 角
114.71
°
β 角
114.71
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Sm2DyHo
Pr
10.00 · 55.6%
Sm
4.00 · 22.2%
Dy
2.00 · 11.1%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2911
eV/atom
形成能
0.2888
eV/atom
校正后总能量
-79.9002
eV
原始总能量
-79.9002
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
29.4832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pr3SmDy4 PrSmHo4 PrSm4 Pr

计算时间

2023-01-17 22:51:22.299834

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: agm005166316).

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 agm005166316
data_agm005166316
_cell_length_a     8.68584
_cell_length_b     8.68584
_cell_length_c     10.39001
_cell_angle_alpha  114.70776
_cell_angle_beta   114.70776
_cell_angle_gamma  90.00000
_cell_volume       632.24623
_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 0.92802 0.42802 0.28494 1.00000
  Pr2 Pr 0.64307 0.14307 0.71506 1.00000
  Pr3 Pr 0.07198 0.57198 0.71506 1.00000
  Pr4 Pr 0.14307 0.07198 0.71506 1.00000
  Pr5 Pr 0.57198 0.64307 0.71506 1.00000
  Pr6 Pr 0.85693 0.92802 0.28494 1.00000
  Pr7 Pr 0.42802 0.35693 0.28494 1.00000
  Pr8 Pr 0.35693 0.85693 0.28494 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12107 0.37893 0.00000 1.00000
  Sm2 Sm 0.62107 0.12107 0.00000 1.00000
  Sm3 Sm 0.37893 0.87893 0.00000 1.00000
  Sm4 Sm 0.87893 0.62107 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
获取直接链接