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Ac3Hg3Pb4

Alexandria ALEX

Alex-ID: agm005683522 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Ac3Hg3Pb4
Alex-ID
agm005683522
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
641.62
ų
晶胞参数 a
9.4110
Å
晶胞参数 b
9.4110
Å
晶胞参数 c
9.4110
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Hg3Pb4
Ac
6.00 · 30.0%
Hg
6.00 · 30.0%
Pb
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-0.4144
eV/atom
校正后总能量
-64.7703
eV
原始总能量
-64.7703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5713
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

AcHgPb Ac2HgPb5 AcHg3

计算时间

2023-06-29 08:24:51.744104

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: agm005683522).

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 agm005683522
data_agm005683522
_cell_length_a     9.41096
_cell_length_b     9.41096
_cell_length_c     9.41096
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       641.62278
_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 0.62500 0.75000 0.87500 1.00000
  Ac2 Ac 0.87500 0.25000 0.62500 1.00000
  Ac3 Ac 0.12500 0.37500 0.25000 1.00000
  Ac4 Ac 0.37500 0.12500 0.75000 1.00000
  Ac5 Ac 0.25000 0.87500 0.12500 1.00000
  Ac6 Ac 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Pb1 Pb 0.00000 0.00000 0.31422 1.00000
  Pb2 Pb 0.50000 0.31422 0.50000 1.00000
  Pb3 Pb 0.68578 0.18578 0.18578 1.00000
  Pb4 Pb 0.00000 0.00000 0.81422 1.00000
  Pb5 Pb 0.81422 0.50000 0.00000 1.00000
  Pb6 Pb 0.50000 0.81422 0.50000 1.00000
  Pb7 Pb 0.31422 0.50000 0.00000 1.00000
  Pb8 Pb 0.18578 0.68578 0.68578 1.00000
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