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Hg3Pd7Au2

Alexandria ALEX

Alex-ID: agm011809396 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Hg3Pd7Au2
Alex-ID
agm011809396
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
205.93
ų
晶胞参数 a
9.9337
Å
晶胞参数 b
9.7416
Å
晶胞参数 c
4.7528
Å
α 角
78.28
°
β 角
73.78
°
γ 角
27.94
°

组成

元素组成（原子分数）
组成信息
化学式
Hg3Pd7Au2
Hg
3.00 · 25.0%
Pd
7.00 · 58.3%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0134
eV/atom
形成能
-0.1210
eV/atom
校正后总能量
-45.4388
eV
原始总能量
-45.4388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
5.9749
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_163_spg69

分解产物

HgPd2Au HgPd3

计算时间

2024-12-29 20:11:42

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: agm011809396).

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 agm011809396
data_agm011809396
_cell_length_a     9.93369
_cell_length_b     9.74164
_cell_length_c     4.75284
_cell_angle_alpha  78.27943
_cell_angle_beta   73.78486
_cell_angle_gamma  27.93571
_cell_volume       205.92639
_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 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.16453 0.16453 0.83547 1.00000
  Hg3 Hg 0.83547 0.83547 0.16453 1.00000
  Pd1 Pd 0.25000 0.25000 0.25000 1.00000
  Pd2 Pd 0.75000 0.75000 0.75000 1.00000
  Pd3 Pd 0.58224 0.58224 0.91776 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.41776 0.41776 0.08224 1.00000
  Pd6 Pd 0.91776 0.91776 0.58224 1.00000
  Pd7 Pd 0.08224 0.08224 0.41776 1.00000
  Au1 Au 0.66630 0.66630 0.33370 1.00000
  Au2 Au 0.33370 0.33370 0.66630 1.00000
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