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Li3Mg6Hg

Alexandria ALEX

Alex-ID: agm003576554 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Li3Mg6Hg
Alex-ID
agm003576554
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
437.49
ų
晶胞参数 a
6.0001
Å
晶胞参数 b
8.7284
Å
晶胞参数 c
8.7284
Å
α 角
106.85
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Mg6Hg
Li
6.00 · 30.0%
Mg
12.00 · 60.0%
Hg
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1233
eV/atom
形成能
-0.0103
eV/atom
校正后总能量
-31.5463
eV
原始总能量
-31.5463
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
6.0113
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_326_spg36

分解产物

LiMg2 LiMg2Hg

计算时间

2022-03-29 17:55:37.727825

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: agm003576554).

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 agm003576554
data_agm003576554
_cell_length_a     6.00012
_cell_length_b     8.72837
_cell_length_c     8.72837
_cell_angle_alpha  106.85065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.48930
_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 0.44514 0.92957 0.71969 1.00000
  Li2 Li 0.94514 0.71969 0.92957 1.00000
  Li3 Li 0.05732 0.35715 0.64285 1.00000
  Li4 Li 0.55732 0.64285 0.35715 1.00000
  Li5 Li 0.94514 0.07043 0.28031 1.00000
  Li6 Li 0.44514 0.28031 0.07043 1.00000
  Mg1 Mg 0.13607 0.68066 0.61070 1.00000
  Mg2 Mg 0.63607 0.61070 0.68066 1.00000
  Mg3 Mg 0.36437 0.56291 0.96354 1.00000
  Mg4 Mg 0.86437 0.96354 0.56291 1.00000
  Mg5 Mg 0.29060 0.95673 0.04327 1.00000
  Mg6 Mg 0.59462 0.26464 0.73536 1.00000
  Mg7 Mg 0.09462 0.73536 0.26464 1.00000
  Mg8 Mg 0.79060 0.04327 0.95673 1.00000
  Mg9 Mg 0.36437 0.03646 0.43709 1.00000
  Mg10 Mg 0.86437 0.43709 0.03646 1.00000
  Mg11 Mg 0.13607 0.38930 0.31934 1.00000
  Mg12 Mg 0.63607 0.31934 0.38930 1.00000
  Hg1 Hg 0.15165 0.17080 0.82920 1.00000
  Hg2 Hg 0.65165 0.82920 0.17080 1.00000
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