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Li2(MgBi)3

Alexandria ALEX

Alex-ID: agm005577005 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Li2(MgBi)3
Alex-ID
agm005577005
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
422.44
ų
晶胞参数 a
6.4231
Å
晶胞参数 b
8.7146
Å
晶胞参数 c
8.7146
Å
α 角
120.00
°
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
Li2(MgBi)3
Li
4.00 · 25.0%
Mg
6.00 · 37.5%
Bi
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0903
eV/atom
形成能
-0.2593
eV/atom
校正后总能量
-44.6579
eV
原始总能量
-44.6579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.0440
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_5_spg193

分解产物

LiMgBi Mg3Bi2 Bi

计算时间

2023-06-05 21:40:49.915989

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: agm005577005).

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 agm005577005
data_agm005577005
_cell_length_a     6.42306
_cell_length_b     8.71462
_cell_length_c     8.71462
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       422.44401
_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 0.00000 0.33333 0.66667 1.00000
  Li2 Li 0.50000 0.66667 0.33333 1.00000
  Li3 Li 0.00000 0.66667 0.33333 1.00000
  Li4 Li 0.50000 0.33333 0.66667 1.00000
  Mg1 Mg 0.75000 0.29905 1.00000 1.00000
  Mg2 Mg 0.75000 0.70095 0.70095 1.00000
  Mg3 Mg 0.75000 0.00000 0.29905 1.00000
  Mg4 Mg 0.25000 0.70095 0.00000 1.00000
  Mg5 Mg 0.25000 0.29905 0.29905 1.00000
  Mg6 Mg 0.25000 0.00000 0.70095 1.00000
  Bi1 Bi 0.75000 0.64091 1.00000 1.00000
  Bi2 Bi 0.75000 0.35909 0.35909 1.00000
  Bi3 Bi 0.75000 0.00000 0.64091 1.00000
  Bi4 Bi 0.25000 0.35909 0.00000 1.00000
  Bi5 Bi 0.25000 0.64091 0.64091 1.00000
  Bi6 Bi 0.25000 0.00000 0.35909 1.00000
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