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Ac6Ag2Hg

Alexandria ALEX

Alex-ID: agm005644673 · 空间群: Immm (#71)

基础信息

化学式
Ac6Ag2Hg
Alex-ID
agm005644673
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
664.39
ų
晶胞参数 a
9.5250
Å
晶胞参数 b
9.5250
Å
晶胞参数 c
9.5250
Å
α 角
107.13
°
β 角
110.34
°
γ 角
110.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ac6Ag2Hg
Ac
12.00 · 66.7%
Ag
4.00 · 22.2%
Hg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0458
eV/atom
形成能
-0.1733
eV/atom
校正后总能量
-64.5474
eV
原始总能量
-64.5474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
23.3787
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Ac6AgHg5 AcAg Ac

计算时间

2023-07-06 09:41:14.578598

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: agm005644673).

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 agm005644673
data_agm005644673
_cell_length_a     9.52503
_cell_length_b     9.52503
_cell_length_c     9.52503
_cell_angle_alpha  107.13102
_cell_angle_beta   110.34093
_cell_angle_gamma  110.96739
_cell_volume       664.38948
_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
  Ac1 Ac 0.55442 0.73098 0.82344 1.00000
  Ac2 Ac 0.44558 0.26902 0.17656 1.00000
  Ac3 Ac 0.09246 0.26902 0.82344 1.00000
  Ac4 Ac 0.90754 0.73098 0.17656 1.00000
  Ac5 Ac 0.80968 0.75022 0.55990 1.00000
  Ac6 Ac 0.19032 0.24978 0.44010 1.00000
  Ac7 Ac 0.19032 0.75022 0.94054 1.00000
  Ac8 Ac 0.80968 0.24978 0.05946 1.00000
  Ac9 Ac 0.70453 0.37860 0.67407 1.00000
  Ac10 Ac 0.29547 0.62140 0.32593 1.00000
  Ac11 Ac 0.29547 0.96955 0.67407 1.00000
  Ac12 Ac 0.70453 0.03045 0.32593 1.00000
  Ag1 Ag 0.50000 0.37552 0.87552 1.00000
  Ag2 Ag 0.50000 0.62448 0.12448 1.00000
  Ag3 Ag 0.64857 0.00000 0.64857 1.00000
  Ag4 Ag 0.35143 1.00000 0.35143 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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