导航

HEAS Data Platform · 材料科学计算数据库

Li(MgBi)3

Alexandria ALEX

Alex-ID: agm005992496 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Li(MgBi)3
Alex-ID
agm005992496
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
405.31
ų
晶胞参数 a
8.6956
Å
晶胞参数 b
8.6956
Å
晶胞参数 c
9.8330
Å
α 角
55.62
°
β 角
55.62
°
γ 角
43.35
°

组成

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

能量与稳定性

凸包上方能量
0.1870
eV/atom
形成能
-0.0866
eV/atom
校正后总能量
-37.8940
eV
原始总能量
-37.8940
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
6.8093
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_820_spg74

分解产物

LiMgBi Mg3Bi2 Bi

计算时间

2023-08-06 06:28:31.477345

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: agm005992496).

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 agm005992496
data_agm005992496
_cell_length_a     8.69559
_cell_length_b     8.69560
_cell_length_c     9.83296
_cell_angle_alpha  55.61882
_cell_angle_beta   55.61885
_cell_angle_gamma  43.34588
_cell_volume       405.31458
_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 0.33384 0.33384 0.91643 1.00000
  Li2 Li 0.66616 0.66616 0.08357 1.00000
  Mg1 Mg 0.14790 0.14790 0.60214 1.00000
  Mg2 Mg 0.25520 0.74480 0.50000 1.00000
  Mg3 Mg 0.74480 0.25520 0.50000 1.00000
  Mg4 Mg 0.25509 0.74491 1.00000 1.00000
  Mg5 Mg 0.74491 0.25509 0.00000 1.00000
  Mg6 Mg 0.85210 0.85210 0.39786 1.00000
  Bi1 Bi 0.91899 0.91899 0.83127 1.00000
  Bi2 Bi 0.50001 0.99921 0.27033 1.00000
  Bi3 Bi 0.99921 0.50001 0.27033 1.00000
  Bi4 Bi 0.49999 0.00079 0.72967 1.00000
  Bi5 Bi 0.00079 0.49999 0.72967 1.00000
  Bi6 Bi 0.08101 0.08101 0.16873 1.00000
获取直接链接