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Hg5(GeAu2)2

Alexandria ALEX

Alex-ID: agm005668339 · 空间群: C2/m (#12)

基础信息

化学式
Hg5(GeAu2)2
Alex-ID
agm005668339
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
283.99
ų
晶胞参数 a
4.3437
Å
晶胞参数 b
8.1087
Å
晶胞参数 c
8.6195
Å
α 角
104.35
°
β 角
104.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hg5(GeAu2)2
Hg
5.00 · 45.5%
Ge
2.00 · 18.2%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0831
eV/atom
形成能
0.0831
eV/atom
校正后总能量
-23.2351
eV
原始总能量
-23.2351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0879
eV
费米能级态密度
2.1781
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_220_spg12

分解产物

Hg Ge Au

计算时间

2023-06-21 15:30:24.364896

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: agm005668339).

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 agm005668339
data_agm005668339
_cell_length_a     4.34366
_cell_length_b     8.10866
_cell_length_c     8.61949
_cell_angle_alpha  104.35285
_cell_angle_beta   104.59404
_cell_angle_gamma  89.99988
_cell_volume       283.99187
_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 0.84586 0.57542 0.69172 1.00000
  Hg2 Hg 0.15414 0.42458 0.30828 1.00000
  Hg3 Hg 0.81934 0.99926 0.63869 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.18066 0.00074 0.36131 1.00000
  Ge1 Ge 0.45493 0.34897 0.90987 1.00000
  Ge2 Ge 0.54507 0.65103 0.09013 1.00000
  Au1 Au 0.30222 0.31353 0.60444 1.00000
  Au2 Au 0.01464 0.78912 0.02927 1.00000
  Au3 Au 0.69778 0.68647 0.39556 1.00000
  Au4 Au 0.98536 0.21088 0.97073 1.00000
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