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Pr4YHg2

Alexandria ALEX

Alex-ID: agm025972743 · 空间群: C2/m (#12)

基础信息

化学式
Pr4YHg2
Alex-ID
agm025972743
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
220.00
ų
晶胞参数 a
6.8259
Å
晶胞参数 b
6.8259
Å
晶胞参数 c
8.9165
Å
α 角
81.72
°
β 角
98.28
°
γ 角
147.61
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4YHg2
Pr
4.00 · 57.1%
Y
1.00 · 14.3%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0126
eV/atom
形成能
-0.2608
eV/atom
校正后总能量
-28.1463
eV
原始总能量
-28.1463
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
8.4093
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_438_spg2

分解产物

Y2Hg Pr2Hg Pr

计算时间

2025-05-18 03:41:31

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: agm025972743).

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 agm025972743
data_agm025972743
_cell_length_a     6.82591
_cell_length_b     6.82591
_cell_length_c     8.91653
_cell_angle_alpha  81.72035
_cell_angle_beta   98.27965
_cell_angle_gamma  147.61434
_cell_volume       220.00450
_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 0.25647 0.74353 0.33305 1.00000
  Pr2 Pr 0.74353 0.25647 0.66695 1.00000
  Pr3 Pr 0.87516 0.12484 0.05088 1.00000
  Pr4 Pr 0.12484 0.87516 0.94912 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.44953 0.55047 0.75424 1.00000
  Hg2 Hg 0.55047 0.44953 0.24576 1.00000
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