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Li4MgGe

Alexandria ALEX

Alex-ID: agm005779724 · 空间群: P6/mmm (#191)

基础信息

化学式
Li4MgGe
Alex-ID
agm005779724
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
99.15
ų
晶胞参数 a
4.5129
Å
晶胞参数 b
4.5130
Å
晶胞参数 c
5.6220
Å
α 角
90.01
°
β 角
90.01
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Li4MgGe
Li
4.00 · 66.7%
Mg
1.00 · 16.7%
Ge
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-0.2525
eV/atom
校正后总能量
-15.3821
eV
原始总能量
-15.3821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
0.6818
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_144_spg191

分解产物

LiMg Li3Mg5 Li14MgGe4

计算时间

2023-08-05 01:47:09.083965

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: agm005779724).

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 agm005779724
data_agm005779724
_cell_length_a     4.51287
_cell_length_b     4.51295
_cell_length_c     5.62196
_cell_angle_alpha  90.01308
_cell_angle_beta   90.00740
_cell_angle_gamma  120.00611
_cell_volume       99.15281
_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 0.67086 0.83270 0.27896 1.00000
  Li2 Li 0.33752 0.16613 0.71730 1.00000
  Li3 Li 0.67080 0.83273 0.71792 1.00000
  Li4 Li 0.33756 0.16612 0.27835 1.00000
  Mg1 Mg 0.00331 0.49951 0.99837 1.00000
  Ge1 Ge 0.00404 0.49942 0.49792 1.00000
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