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Pr2SmHg4

Alexandria ALEX

Alex-ID: agm005846292 · 空间群: R-3m (#166)

基础信息

化学式
Pr2SmHg4
Alex-ID
agm005846292
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
214.32
ų
晶胞参数 a
5.2334
Å
晶胞参数 b
5.2334
Å
晶胞参数 c
9.5276
Å
α 角
74.06
°
β 角
74.06
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2SmHg4
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Hg
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
-0.3052
eV/atom
校正后总能量
-17.8716
eV
原始总能量
-17.8716
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
6.3785
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_112_spg166

分解产物

Sm3Hg4 Pr3Hg4

计算时间

2023-10-14 14:51:24

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: agm005846292).

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 agm005846292
data_agm005846292
_cell_length_a     5.23340
_cell_length_b     5.23340
_cell_length_c     9.52763
_cell_angle_alpha  74.05924
_cell_angle_beta   74.05923
_cell_angle_gamma  60.00001
_cell_volume       214.32204
_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 0.75647 0.75647 0.73058 1.00000
  Pr2 Pr 0.24353 0.24353 0.26942 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87370 0.87370 0.37891 1.00000
  Hg2 Hg 0.12630 0.12630 0.62109 1.00000
  Hg3 Hg 0.62775 0.62775 0.11675 1.00000
  Hg4 Hg 0.37225 0.37225 0.88325 1.00000
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