导航

HEAS Data Platform · 材料科学计算数据库

Li4Mg3Pb4

Alexandria ALEX

Alex-ID: agm005709083 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li4Mg3Pb4
Alex-ID
agm005709083
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
251.89
ų
晶胞参数 a
3.4881
Å
晶胞参数 b
4.4914
Å
晶胞参数 c
16.3292
Å
α 角
82.09
°
β 角
96.18
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Mg3Pb4
Li
4.00 · 36.4%
Mg
3.00 · 27.3%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0390
eV/atom
形成能
-0.1857
eV/atom
校正后总能量
-29.3154
eV
原始总能量
-29.3154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
2.7713
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_111_spg12

分解产物

Li5MgPb6 Li6MgPb5 LiMgPb

计算时间

2023-07-02 00:49:39.485450

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: agm005709083).

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 agm005709083
data_agm005709083
_cell_length_a     3.48808
_cell_length_b     4.49136
_cell_length_c     16.32919
_cell_angle_alpha  82.09328
_cell_angle_beta   96.17906
_cell_angle_gamma  90.03416
_cell_volume       251.88635
_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 0.89703 0.09409 0.80999 1.00000
  Li2 Li 0.24134 0.25965 0.48122 1.00000
  Li3 Li 0.75863 0.74033 0.51878 1.00000
  Li4 Li 0.10294 0.90588 0.19001 1.00000
  Mg1 Mg 0.35469 0.64960 0.70073 1.00000
  Mg2 Mg 0.64529 0.35037 0.29926 1.00000
  Mg3 Mg 0.99999 0.99998 0.00000 1.00000
  Pb1 Pb 0.43704 0.55038 0.89632 1.00000
  Pb2 Pb 0.56294 0.44958 0.10369 1.00000
  Pb3 Pb 0.18151 0.81593 0.36926 1.00000
  Pb4 Pb 0.81846 0.18405 0.63073 1.00000
获取直接链接