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SrMg3Al8

Alexandria ALEX

Alex-ID: agm006020587 · 空间群: P3m1 (#156)

基础信息

化学式
SrMg3Al8
Alex-ID
agm006020587
元素数
3
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
240.98
ų
晶胞参数 a
5.5676
Å
晶胞参数 b
5.5676
Å
晶胞参数 c
8.9766
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrMg3Al8
Sr
1.00 · 8.3%
Mg
3.00 · 25.0%
Al
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
-0.0687
eV/atom
校正后总能量
-37.2617
eV
原始总能量
-37.2617
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
5.4814
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_30_spg156

分解产物

Mg6Al7 MgAl19 SrAl4

计算时间

2023-09-08 09:20:10.165761

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: agm006020587).

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 agm006020587
data_agm006020587
_cell_length_a     5.56764
_cell_length_b     5.56764
_cell_length_c     8.97658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.98193
_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
  Sr1 Sr 0.00000 0.00000 0.56468 1.00000
  Mg1 Mg 0.66667 0.33333 0.42245 1.00000
  Mg2 Mg 0.66667 0.33333 0.06064 1.00000
  Mg3 Mg 0.00000 0.00000 0.94196 1.00000
  Al1 Al 0.33333 0.66667 0.50055 1.00000
  Al2 Al 0.33333 0.66667 0.00361 1.00000
  Al3 Al 0.50379 0.00757 0.75906 1.00000
  Al4 Al 0.50379 0.49621 0.75906 1.00000
  Al5 Al 0.99243 0.49621 0.75906 1.00000
  Al6 Al 0.16290 0.32581 0.24300 1.00000
  Al7 Al 0.16290 0.83710 0.24300 1.00000
  Al8 Al 0.67419 0.83710 0.24300 1.00000
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