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Mg5Al2Ga

Alexandria ALEX

Alex-ID: agm005997074 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Mg5Al2Ga
Alex-ID
agm005997074
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
331.93
ų
晶胞参数 a
3.3203
Å
晶胞参数 b
5.5244
Å
晶胞参数 c
18.9728
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.49
°

组成

元素组成（原子分数）
组成信息
化学式
Mg5Al2Ga
Mg
10.00 · 62.5%
Al
4.00 · 25.0%
Ga
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-37.0607
eV
原始总能量
-37.0607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
5.7575
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_430_spg63

分解产物

Mg5Ga2 Mg17Al12 Mg2Ga

计算时间

2023-08-28 12:55:04

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: agm005997074).

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 agm005997074
data_agm005997074
_cell_length_a     3.32029
_cell_length_b     5.52444
_cell_length_c     18.97284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48816
_cell_volume       331.92814
_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 0.92430 0.84860 0.89000 1.00000
  Mg2 Mg 0.92430 0.84860 0.61000 1.00000
  Mg3 Mg 0.36190 0.72380 0.47216 1.00000
  Mg4 Mg 0.36190 0.72380 0.02784 1.00000
  Mg5 Mg 0.47100 0.94199 0.25000 1.00000
  Mg6 Mg 0.52900 0.05801 0.75000 1.00000
  Mg7 Mg 0.63810 0.27620 0.52784 1.00000
  Mg8 Mg 0.63810 0.27620 0.97216 1.00000
  Mg9 Mg 0.07570 0.15140 0.11000 1.00000
  Mg10 Mg 0.07570 0.15140 0.39000 1.00000
  Al1 Al 0.80050 0.60099 0.34801 1.00000
  Al2 Al 0.80050 0.60099 0.15199 1.00000
  Al3 Al 0.19950 0.39901 0.65199 1.00000
  Al4 Al 0.19950 0.39901 0.84801 1.00000
  Ga1 Ga 0.80428 0.60856 0.75000 1.00000
  Ga2 Ga 0.19572 0.39144 0.25000 1.00000
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