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Li2Mg6Sc

Alexandria ALEX

Alex-ID: agm005808905 · 空间群: C2/c (#15)

基础信息

化学式
Li2Mg6Sc
Alex-ID
agm005808905
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
400.31
ų
晶胞参数 a
5.2971
Å
晶胞参数 b
8.9573
Å
晶胞参数 c
8.9572
Å
α 角
71.79
°
β 角
83.97
°
γ 角
83.97
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Mg6Sc
Li
4.00 · 22.2%
Mg
12.00 · 66.7%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
0.0110
eV/atom
校正后总能量
-39.2563
eV
原始总能量
-39.2563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
8.7533
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C6_645_spg15

分解产物

Li3Mg5 Mg3Sc MgSc

计算时间

2023-07-08 12:12:02.528574

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: agm005808905).

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 agm005808905
data_agm005808905
_cell_length_a     5.29712
_cell_length_b     8.95728
_cell_length_c     8.95716
_cell_angle_alpha  71.79136
_cell_angle_beta   83.97285
_cell_angle_gamma  83.97175
_cell_volume       400.30982
_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 0.40553 0.53103 0.78950 1.00000
  Li2 Li 0.09447 0.21050 0.46897 1.00000
  Li3 Li 0.59447 0.46897 0.21050 1.00000
  Li4 Li 0.90553 0.78950 0.53103 1.00000
  Mg1 Mg 0.47788 0.67685 0.43835 1.00000
  Mg2 Mg 0.02212 0.56165 0.32315 1.00000
  Mg3 Mg 0.52212 0.32315 0.56165 1.00000
  Mg4 Mg 0.97788 0.43835 0.67685 1.00000
  Mg5 Mg 0.66022 0.10693 0.34831 1.00000
  Mg6 Mg 0.83978 0.65169 0.89307 1.00000
  Mg7 Mg 0.33978 0.89307 0.65169 1.00000
  Mg8 Mg 0.16022 0.34831 0.10693 1.00000
  Mg9 Mg 0.29840 0.74878 0.01943 1.00000
  Mg10 Mg 0.20160 0.98057 0.25122 1.00000
  Mg11 Mg 0.70160 0.25122 0.98057 1.00000
  Mg12 Mg 0.79840 0.01943 0.74878 1.00000
  Sc1 Sc 0.25000 0.11315 0.88685 1.00000
  Sc2 Sc 0.75000 0.88685 0.11315 1.00000
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