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Ac8HgAu2

Alexandria ALEX

Alex-ID: agm006022158 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Ac8HgAu2
Alex-ID
agm006022158
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
430.64
ų
晶胞参数 a
6.4018
Å
晶胞参数 b
8.8099
Å
晶胞参数 c
8.8099
Å
α 角
114.94
°
β 角
99.10
°
γ 角
99.10
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8HgAu2
Ac
8.00 · 72.7%
Hg
1.00 · 9.1%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1398
eV/atom
形成能
-0.2479
eV/atom
校正后总能量
-42.5095
eV
原始总能量
-42.5095
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
14.5374
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_17_spg12

分解产物

Ac7Au3 AcHg Ac

计算时间

2023-09-24 16:56:01

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: agm006022158).

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 agm006022158
data_agm006022158
_cell_length_a     6.40180
_cell_length_b     8.80993
_cell_length_c     8.80994
_cell_angle_alpha  114.93560
_cell_angle_beta   99.09889
_cell_angle_gamma  99.09886
_cell_volume       430.63716
_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 0.58327 0.34219 0.08992 1.00000
  Ac2 Ac 0.58327 0.08992 0.34219 1.00000
  Ac3 Ac 0.18310 0.38657 0.38657 1.00000
  Ac4 Ac 0.98842 0.22567 0.76972 1.00000
  Ac5 Ac 0.98842 0.76972 0.22567 1.00000
  Ac6 Ac 0.80371 0.62787 0.62787 1.00000
  Ac7 Ac 0.38230 0.91444 0.66216 1.00000
  Ac8 Ac 0.38230 0.66216 0.91444 1.00000
  Hg1 Hg 0.11715 0.00548 0.00548 1.00000
  Au1 Au 0.49387 0.70272 0.30719 1.00000
  Au2 Au 0.49387 0.30719 0.70272 1.00000
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