Sr3(HgPd2)4

Alexandria ALEX

Alex-ID: agm005704582 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Sr3(HgPd2)4

Alex-ID

agm005704582

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

632.92

Å³

晶胞参数 a

9.6373

晶胞参数 b

9.6373

晶胞参数 c

9.6373

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Sr3(HgPd2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0461

eV/atom

形成能

-0.4365

eV/atom

校正后总能量

-109.2035

原始总能量

-109.2035

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.6954

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

Sr3Hg2Pd7 SrHg2Pd3

计算时间

2023-06-29 18:54:38.603695

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: agm005704582).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005704582
data_agm005704582
_cell_length_a     9.63728
_cell_length_b     9.63728
_cell_length_c     9.63728
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       632.91891
_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
  Sr1 Sr 0.73267 0.73267 0.26733 1.00000
  Sr2 Sr 0.26733 0.26733 0.73267 1.00000
  Sr3 Sr 0.73267 0.26733 0.26733 1.00000
  Sr4 Sr 0.26733 0.73267 0.73267 1.00000
  Sr5 Sr 0.73267 0.26733 0.73267 1.00000
  Sr6 Sr 0.26733 0.73267 0.26733 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.50000 0.00000 0.50000 1.00000
  Hg7 Hg 0.00000 0.50000 0.00000 1.00000
  Hg8 Hg 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.62616 0.12461 0.12461 1.00000
  Pd2 Pd 0.37384 0.87539 0.87539 1.00000
  Pd3 Pd 0.12461 0.12461 0.62616 1.00000
  Pd4 Pd 0.12461 0.12461 0.12461 1.00000
  Pd5 Pd 0.87539 0.87539 0.37384 1.00000
  Pd6 Pd 0.87539 0.87539 0.87539 1.00000
  Pd7 Pd 0.12461 0.62616 0.12461 1.00000
  Pd8 Pd 0.87539 0.37384 0.87539 1.00000
  Pd9 Pd 0.02496 0.32501 0.32501 1.00000
  Pd10 Pd 0.97504 0.67499 0.67499 1.00000
  Pd11 Pd 0.32501 0.32501 0.02496 1.00000
  Pd12 Pd 0.32501 0.32501 0.32501 1.00000
  Pd13 Pd 0.67499 0.67499 0.97504 1.00000
  Pd14 Pd 0.67499 0.67499 0.67499 1.00000
  Pd15 Pd 0.32501 0.02496 0.32501 1.00000
  Pd16 Pd 0.67499 0.97504 0.67499 1.00000

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