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Hg2Pd4Pt5

Alexandria ALEX

Alex-ID: agm005656054 · 空间群: C2/m (#12)

基础信息

化学式
Hg2Pd4Pt5
Alex-ID
agm005656054
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
188.64
ų
晶胞参数 a
2.7730
Å
晶胞参数 b
7.1971
Å
晶胞参数 c
10.0531
Å
α 角
71.86
°
β 角
97.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2Pd4Pt5
Hg
2.00 · 18.2%
Pd
4.00 · 36.4%
Pt
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1569
eV/atom
形成能
0.0792
eV/atom
校正后总能量
-51.0623
eV
原始总能量
-51.0623
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
14.0556
总磁矩
0.0001
μB

其他信息

原型 ID

A2B4C5_589_spg12

分解产物

Hg5Pd7 PdPt4 Pt

计算时间

2023-06-22 08:00:45.404627

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: agm005656054).

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 agm005656054
data_agm005656054
_cell_length_a     2.77295
_cell_length_b     7.19711
_cell_length_c     10.05309
_cell_angle_alpha  71.86077
_cell_angle_beta   97.92725
_cell_angle_gamma  90.00000
_cell_volume       188.64267
_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 0.10991 0.25469 0.21983 1.00000
  Hg2 Hg 0.89009 0.74531 0.78017 1.00000
  Pd1 Pd 0.31474 0.49190 0.62948 1.00000
  Pd2 Pd 0.96435 0.35839 0.92869 1.00000
  Pd3 Pd 0.68526 0.50810 0.37052 1.00000
  Pd4 Pd 0.03565 0.64161 0.07131 1.00000
  Pt1 Pt 0.87624 0.13986 0.75248 1.00000
  Pt2 Pt 0.12376 0.86014 0.24752 1.00000
  Pt3 Pt 0.74370 0.83953 0.48740 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.25630 0.16047 0.51260 1.00000
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