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Pr2Dy5HgRh2

Alexandria ALEX

Alex-ID: agm033842874 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Pr2Dy5HgRh2
Alex-ID
agm033842874
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
546.05
ų
晶胞参数 a
12.0712
Å
晶胞参数 b
12.0712
Å
晶胞参数 c
3.7474
Å
α 角
90.00
°
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
Pr2Dy5HgRh2
Pr
4.00 · 20.0%
Dy
10.00 · 50.0%
Hg
2.00 · 10.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-0.5047
eV/atom
校正后总能量
-105.3941
eV
原始总能量
-105.3941
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
21.9777
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Dy4HgRh Pr2Hg Dy5Rh3 Pr

计算时间

2025-02-03 01:59:20

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: agm033842874).

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 agm033842874
data_agm033842874
_cell_length_a     12.07124
_cell_length_b     12.07124
_cell_length_c     3.74738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.04821
_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 0.67839 0.17839 0.00000 1.00000
  Pr2 Pr 0.32161 0.82161 0.00000 1.00000
  Pr3 Pr 0.82161 0.67839 0.00000 1.00000
  Pr4 Pr 0.17839 0.32161 0.00000 1.00000
  Dy1 Dy 0.56400 0.70996 0.50000 1.00000
  Dy2 Dy 0.43600 0.29004 0.50000 1.00000
  Dy3 Dy 0.29004 0.56400 0.50000 1.00000
  Dy4 Dy 0.93600 0.20996 0.50000 1.00000
  Dy5 Dy 0.70996 0.43600 0.50000 1.00000
  Dy6 Dy 0.06400 0.79004 0.50000 1.00000
  Dy7 Dy 0.20996 0.06400 0.50000 1.00000
  Dy8 Dy 0.79004 0.93600 0.50000 1.00000
  Dy9 Dy 0.50000 0.00000 0.50000 1.00000
  Dy10 Dy 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.12880 0.62880 0.00000 1.00000
  Rh2 Rh 0.87120 0.37120 0.00000 1.00000
  Rh3 Rh 0.37120 0.12880 0.00000 1.00000
  Rh4 Rh 0.62880 0.87120 0.00000 1.00000
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