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Ag2Hg2Pd5

Alexandria ALEX

Alex-ID: agm005565352 · 空间群: P-1 (#2)

基础信息

化学式
Ag2Hg2Pd5
Alex-ID
agm005565352
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
153.60
ų
晶胞参数 a
5.0459
Å
晶胞参数 b
7.1088
Å
晶胞参数 c
8.6126
Å
α 角
145.01
°
β 角
61.40
°
γ 角
118.14
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2Hg2Pd5
Ag
2.00 · 22.2%
Hg
2.00 · 22.2%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0406
eV/atom
形成能
-0.0700
eV/atom
校正后总能量
-33.0187
eV
原始总能量
-33.0187
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0722
eV
费米能级态密度
3.7028
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_541_spg2

分解产物

AgHgPd2 HgPd3 AgPd

计算时间

2023-06-03 05:03:31.251734

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: agm005565352).

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 agm005565352
data_agm005565352
_cell_length_a     5.04592
_cell_length_b     7.10877
_cell_length_c     8.61262
_cell_angle_alpha  145.00717
_cell_angle_beta   61.39989
_cell_angle_gamma  118.14015
_cell_volume       153.60007
_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
  Ag1 Ag 0.32262 0.22603 0.78688 1.00000
  Ag2 Ag 0.67738 0.77397 0.21312 1.00000
  Hg1 Hg 0.34015 0.55246 0.43451 1.00000
  Hg2 Hg 0.65985 0.44754 0.56549 1.00000
  Pd1 Pd 0.33039 0.89130 0.11441 1.00000
  Pd2 Pd 0.66961 0.10870 0.88559 1.00000
  Pd3 Pd 0.99959 0.32833 0.66449 1.00000
  Pd4 Pd 0.00041 0.67167 0.33551 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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