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Sr2Hg5Pd4

Alexandria ALEX

Alex-ID: agm005667429 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Sr2Hg5Pd4
Alex-ID
agm005667429
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
266.74
ų
晶胞参数 a
5.9964
Å
晶胞参数 b
5.8562
Å
晶胞参数 c
9.3371
Å
α 角
80.54
°
β 角
71.27
°
γ 角
59.20
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Hg5Pd4
Sr
2.00 · 18.2%
Hg
5.00 · 45.5%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0811
eV/atom
形成能
-0.3381
eV/atom
校正后总能量
-29.6736
eV
原始总能量
-29.6736
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0699
eV
费米能级态密度
3.4042
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

SrHg2Pd Sr(HgPd)6 SrHg2Pd3

计算时间

2023-06-22 15:04:20.517798

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: agm005667429).

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 agm005667429
data_agm005667429
_cell_length_a     5.99644
_cell_length_b     5.85621
_cell_length_c     9.33711
_cell_angle_alpha  80.53773
_cell_angle_beta   71.27007
_cell_angle_gamma  59.20472
_cell_volume       266.73882
_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 0.85860 0.00000 0.28281 1.00000
  Sr2 Sr 0.14140 1.00000 0.71719 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.25000 0.50000 0.50000 1.00000
  Hg5 Hg 0.75000 0.50000 0.50000 1.00000
  Pd1 Pd 0.47196 0.31264 0.74344 1.00000
  Pd2 Pd 0.52804 0.68736 0.25656 1.00000
  Pd3 Pd 0.21540 0.31264 0.25656 1.00000
  Pd4 Pd 0.78460 0.68736 0.74344 1.00000
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