导航

HEAS Data Platform · 材料科学计算数据库

Sr5PrHg6

Alexandria ALEX

Alex-ID: agm006116583 · 空间群: Cmmm (#65)

基础信息

化学式
Sr5PrHg6
Alex-ID
agm006116583
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
377.41
ų
晶胞参数 a
5.5989
Å
晶胞参数 b
8.0150
Å
晶胞参数 c
8.8639
Å
α 角
90.00
°
β 角
71.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5PrHg6
Pr
1.00 · 8.3%
Sr
5.00 · 41.7%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-0.4915
eV/atom
校正后总能量
-21.2953
eV
原始总能量
-21.2953
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
7.7302
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Sr3PrHg4 SrHg

计算时间

2023-09-08 21:27:54.006705

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: agm006116583).

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 agm006116583
data_agm006116583
_cell_length_a     5.59892
_cell_length_b     8.01505
_cell_length_c     8.86389
_cell_angle_alpha  90.00015
_cell_angle_beta   71.58923
_cell_angle_gamma  90.00048
_cell_volume       377.41316
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66733 0.50000 0.66534 1.00000
  Sr2 Sr 0.33236 0.00000 0.33528 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66764 1.00000 0.66472 1.00000
  Sr5 Sr 0.33267 0.50000 0.33466 1.00000
  Hg1 Hg 0.83764 0.75587 0.32465 1.00000
  Hg2 Hg 0.83771 0.24413 0.32465 1.00000
  Hg3 Hg 0.49997 0.23790 1.00000 1.00000
  Hg4 Hg 0.50003 0.76210 0.00000 1.00000
  Hg5 Hg 0.16229 0.75587 0.67535 1.00000
  Hg6 Hg 0.16236 0.24413 0.67535 1.00000
获取直接链接