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Hg8Pd3Au2

Alexandria ALEX

Alex-ID: agm005642673 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Hg8Pd3Au2
Alex-ID
agm005642673
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
289.94
ų
晶胞参数 a
4.5011
Å
晶胞参数 b
9.1764
Å
晶胞参数 c
8.4292
Å
α 角
123.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hg8Pd3Au2
Hg
8.00 · 61.5%
Pd
3.00 · 23.1%
Au
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
0.0162
eV/atom
校正后总能量
-24.8098
eV
原始总能量
-24.8098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0273
eV
费米能级态密度
5.4163
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

PdAu17 Hg2Pd Hg

计算时间

2023-06-16 04:17:52.552210

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: agm005642673).

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 agm005642673
data_agm005642673
_cell_length_a     4.50107
_cell_length_b     9.17639
_cell_length_c     8.42918
_cell_angle_alpha  123.61491
_cell_angle_beta   89.99971
_cell_angle_gamma  90.00001
_cell_volume       289.93590
_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
  Hg1 Hg 0.00000 0.61108 0.22032 1.00000
  Hg2 Hg 1.00000 0.38892 0.77968 1.00000
  Hg3 Hg 1.00000 0.13362 0.26204 1.00000
  Hg4 Hg 0.00000 0.86638 0.73796 1.00000
  Hg5 Hg 0.50000 0.62154 0.75443 1.00000
  Hg6 Hg 0.50000 0.13288 0.75457 1.00000
  Hg7 Hg 0.50000 0.86712 0.24543 1.00000
  Hg8 Hg 0.50000 0.37846 0.24557 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.23558 0.99957 1.00000
  Pd3 Pd 1.00000 0.76442 0.00043 1.00000
  Au1 Au 0.49999 0.25370 0.50991 1.00000
  Au2 Au 0.50001 0.74630 0.49009 1.00000
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