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Mg5AlIn3

Alexandria ALEX

Alex-ID: agm072669486 · 空间群: P1 (#1)

基础信息

化学式
Mg5AlIn3
Alex-ID
agm072669486
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
205.53
ų
晶胞参数 a
5.5737
Å
晶胞参数 b
5.4395
Å
晶胞参数 c
8.0584
Å
α 角
83.70
°
β 角
101.87
°
γ 角
120.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5AlIn3
Mg
5.00 · 55.6%
Al
1.00 · 11.1%
In
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-0.0148
eV/atom
校正后总能量
-20.1605
eV
原始总能量
-20.1605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1097
eV
费米能级态密度
3.2112
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1325_spg8

分解产物

MgAl19 Mg3In Mg4In3

计算时间

2024-09-24 13:38:06.897555

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: agm072669486).

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 agm072669486
data_agm072669486
_cell_length_a     5.57365
_cell_length_b     5.43954
_cell_length_c     8.05840
_cell_angle_alpha  83.69751
_cell_angle_beta   101.86891
_cell_angle_gamma  120.72428
_cell_volume       205.52911
_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
  Mg1 Mg 0.30889 0.31682 0.44085 1.00000
  Mg2 Mg 0.46600 0.67988 0.78359 1.00000
  Mg3 Mg 0.55977 0.33750 0.11213 1.00000
  Mg4 Mg 0.79244 0.33389 0.77843 1.00000
  Mg5 Mg 0.22279 0.66616 0.11019 1.00000
  Al1 Al 0.89054 0.00415 0.10873 1.00000
  In1 In 0.12561 0.00663 0.78961 1.00000
  In2 In 0.98245 0.66649 0.43656 1.00000
  In3 In 0.65155 0.98843 0.43996 1.00000
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