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Li(MgHg)3

Alexandria ALEX

Alex-ID: agm005992500 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Li(MgHg)3
Alex-ID
agm005992500
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
305.73
ų
晶胞参数 a
6.7666
Å
晶胞参数 b
6.7666
Å
晶胞参数 c
6.6778
Å
α 角
90.01
°
β 角
90.01
°
γ 角
89.23
°

组成

元素组成（原子分数）
组成信息
化学式
Li(MgHg)3
Li
2.00 · 14.3%
Mg
6.00 · 42.9%
Hg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0581
eV/atom
形成能
-0.1823
eV/atom
校正后总能量
-18.1125
eV
原始总能量
-18.1125
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
2.7379
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

LiMgHg2 Mg2Hg

计算时间

2023-08-07 20:19:15.093829

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: agm005992500).

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 agm005992500
data_agm005992500
_cell_length_a     6.76662
_cell_length_b     6.76662
_cell_length_c     6.67785
_cell_angle_alpha  90.00536
_cell_angle_beta   90.00536
_cell_angle_gamma  89.23201
_cell_volume       305.73224
_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
  Li1 Li 0.24674 0.24674 0.99995 1.00000
  Li2 Li 0.75326 0.75326 0.00005 1.00000
  Mg1 Mg 0.26261 0.26261 0.50032 1.00000
  Mg2 Mg 0.26545 0.73455 0.50000 1.00000
  Mg3 Mg 0.73455 0.26545 0.50000 1.00000
  Mg4 Mg 0.28861 0.71139 1.00000 1.00000
  Mg5 Mg 0.71139 0.28861 0.00000 1.00000
  Mg6 Mg 0.73739 0.73739 0.49968 1.00000
  Hg1 Hg 0.99995 0.99995 0.76016 1.00000
  Hg2 Hg 0.49989 0.00014 0.24152 1.00000
  Hg3 Hg 0.00014 0.49989 0.24152 1.00000
  Hg4 Hg 0.50011 0.99986 0.75848 1.00000
  Hg5 Hg 0.99986 0.50011 0.75848 1.00000
  Hg6 Hg 0.00005 0.00005 0.23984 1.00000
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