导航

HEAS Data Platform · 材料科学计算数据库

Ac6HgAu2

Alexandria ALEX

Alex-ID: agm005806034 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac6HgAu2
Alex-ID
agm005806034
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
659.65
ų
晶胞参数 a
9.5164
Å
晶胞参数 b
9.5164
Å
晶胞参数 c
9.5164
Å
α 角
105.23
°
β 角
109.42
°
γ 角
113.88
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6HgAu2
Ac
12.00 · 66.7%
Hg
2.00 · 11.1%
Au
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0462
eV/atom
形成能
-0.4276
eV/atom
校正后总能量
-70.8302
eV
原始总能量
-70.8302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
20.5683
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Ac7Au3 AcHg Ac

计算时间

2023-07-06 11:28:40.187654

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: agm005806034).

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 agm005806034
data_agm005806034
_cell_length_a     9.51643
_cell_length_b     9.51643
_cell_length_c     9.51642
_cell_angle_alpha  105.22639
_cell_angle_beta   109.42443
_cell_angle_gamma  113.87871
_cell_volume       659.65141
_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 0.54242 0.71817 0.82425 1.00000
  Ac2 Ac 0.45758 0.28183 0.17575 1.00000
  Ac3 Ac 0.10609 0.28183 0.82425 1.00000
  Ac4 Ac 0.89391 0.71817 0.17575 1.00000
  Ac5 Ac 0.81163 0.75839 0.57001 1.00000
  Ac6 Ac 0.18837 0.24161 0.42999 1.00000
  Ac7 Ac 0.18837 0.75839 0.94676 1.00000
  Ac8 Ac 0.81163 0.24161 0.05324 1.00000
  Ac9 Ac 0.69402 0.36349 0.66947 1.00000
  Ac10 Ac 0.30598 0.63651 0.33053 1.00000
  Ac11 Ac 0.30598 0.97545 0.66947 1.00000
  Ac12 Ac 0.69402 0.02455 0.33053 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.37217 0.87217 1.00000
  Au2 Au 0.50000 0.62783 0.12783 1.00000
  Au3 Au 0.66051 1.00000 0.66051 1.00000
  Au4 Au 0.33949 0.00000 0.33949 1.00000
获取直接链接