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Ba3Li3Mg8

Alexandria ALEX

Alex-ID: agm005695550 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3Li3Mg8
Alex-ID
agm005695550
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
433.40
ų
晶胞参数 a
5.3597
Å
晶胞参数 b
9.6233
Å
晶胞参数 c
9.6233
Å
α 角
67.97
°
β 角
73.83
°
γ 角
73.83
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Li3Mg8
Ba
3.00 · 21.4%
Li
3.00 · 21.4%
Mg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0614
eV/atom
形成能
-0.0139
eV/atom
校正后总能量
-24.4612
eV
原始总能量
-24.4612
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
12.4993
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Li3Mg2 BaMg2

计算时间

2023-06-29 10:10:05.894159

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: agm005695550).

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 agm005695550
data_agm005695550
_cell_length_a     5.35967
_cell_length_b     9.62327
_cell_length_c     9.62327
_cell_angle_alpha  67.97495
_cell_angle_beta   73.83083
_cell_angle_gamma  73.83084
_cell_volume       433.39534
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.79951 0.20049 0.20049 1.00000
  Ba3 Ba 0.20049 0.79951 0.79951 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.79786 0.20214 1.00000
  Li3 Li 1.00000 0.20214 0.79786 1.00000
  Mg1 Mg 0.61861 0.09159 0.67119 1.00000
  Mg2 Mg 0.38139 0.90841 0.32881 1.00000
  Mg3 Mg 0.61861 0.67119 0.09159 1.00000
  Mg4 Mg 0.38139 0.32881 0.90841 1.00000
  Mg5 Mg 0.82624 0.82564 0.52188 1.00000
  Mg6 Mg 0.17376 0.17436 0.47812 1.00000
  Mg7 Mg 0.82624 0.52188 0.82564 1.00000
  Mg8 Mg 0.17376 0.47812 0.17436 1.00000
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