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Mg3Ag3Hg

Alexandria ALEX

Alex-ID: agm005991706 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mg3Ag3Hg
Alex-ID
agm005991706
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
284.08
ų
晶胞参数 a
6.8147
Å
晶胞参数 b
6.8147
Å
晶胞参数 c
6.1172
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.39
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Ag3Hg
Mg
6.00 · 42.9%
Ag
6.00 · 42.9%
Hg
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1027
eV/atom
形成能
-0.1084
eV/atom
校正后总能量
-28.9145
eV
原始总能量
-28.9145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0262
eV
费米能级态密度
4.4475
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_607_spg12

分解产物

Mg4Ag3Hg MgAg3 Hg

计算时间

2023-08-07 20:28:17.494892

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: agm005991706).

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 agm005991706
data_agm005991706
_cell_length_a     6.81471
_cell_length_b     6.81471
_cell_length_c     6.11723
_cell_angle_alpha  89.99502
_cell_angle_beta   89.99503
_cell_angle_gamma  90.38601
_cell_volume       284.07891
_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
  Mg1 Mg 0.00669 0.00669 0.74842 1.00000
  Mg2 Mg 0.49662 0.00148 0.25192 1.00000
  Mg3 Mg 0.00148 0.49662 0.25192 1.00000
  Mg4 Mg 0.50338 0.99852 0.74808 1.00000
  Mg5 Mg 0.99852 0.50338 0.74808 1.00000
  Mg6 Mg 0.99331 0.99331 0.25158 1.00000
  Ag1 Ag 0.29916 0.29916 0.50134 1.00000
  Ag2 Ag 0.26103 0.73897 0.50000 1.00000
  Ag3 Ag 0.73897 0.26103 0.50000 1.00000
  Ag4 Ag 0.25016 0.74984 0.00000 1.00000
  Ag5 Ag 0.74984 0.25016 1.00000 1.00000
  Ag6 Ag 0.70084 0.70084 0.49866 1.00000
  Hg1 Hg 0.31739 0.31739 0.99852 1.00000
  Hg2 Hg 0.68261 0.68261 0.00148 1.00000
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