导航

HEAS Data Platform · 材料科学计算数据库

Ag5HgAu

Alexandria ALEX

Alex-ID: agm003759809 · 空间群: Imm2 (#44)

基础信息

化学式
Ag5HgAu
Alex-ID
agm003759809
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
199.07
ų
晶胞参数 a
5.3554
Å
晶胞参数 b
8.1184
Å
晶胞参数 c
6.6792
Å
α 角
127.43
°
β 角
113.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ag5HgAu
Ag
5.00 · 71.4%
Hg
1.00 · 14.3%
Au
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.5602
eV/atom
形成能
0.5435
eV/atom
校正后总能量
-14.0900
eV
原始总能量
-14.0900
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1168
eV
费米能级态密度
2.9699
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_327_spg44

分解产物

Ag7Au2 Ag Hg

计算时间

2022-04-19 12:28:10.508519

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: agm003759809).

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 agm003759809
data_agm003759809
_cell_length_a     5.35540
_cell_length_b     8.11836
_cell_length_c     6.67916
_cell_angle_alpha  127.42611
_cell_angle_beta   113.63469
_cell_angle_gamma  90.00000
_cell_volume       199.06687
_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 0.29726 0.23437 0.46874 1.00000
  Ag2 Ag 0.79488 0.50000 1.00000 1.00000
  Ag3 Ag 0.82851 0.76563 0.53126 1.00000
  Ag4 Ag 0.28843 0.16653 0.00000 1.00000
  Ag5 Ag 0.28843 0.83347 0.00000 1.00000
  Hg1 Hg 0.28498 0.50000 1.00000 1.00000
  Au1 Au 0.74822 1.00000 1.00000 1.00000
获取直接链接