导航

HEAS Data Platform · 材料科学计算数据库

Eu3Mg7Al2

Alexandria ALEX

Alex-ID: agm101855115 · 空间群: R-3m (#166)

基础信息

化学式
Eu3Mg7Al2
Alex-ID
agm101855115
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
319.97
ų
晶胞参数 a
10.3678
Å
晶胞参数 b
10.3678
Å
晶胞参数 c
10.3678
Å
α 角
34.56
°
β 角
34.56
°
γ 角
34.56
°

组成

元素组成(原子分数)
组成信息
化学式
Eu3Mg7Al2
Eu
3.00 · 25.0%
Mg
7.00 · 58.3%
Al
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0571
eV/atom
形成能
-0.0990
eV/atom
校正后总能量
-50.6643
eV
原始总能量
-50.6643
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
29.5564
总磁矩
21.5652
μB

其他信息

原型 ID

A2B3C7_68_spg146

分解产物

EuMg2 Mg EuAl2

计算时间

2025-05-17 00:45:34

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: agm101855115).

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 agm101855115
data_agm101855115
_cell_length_a     10.36776
_cell_length_b     10.36776
_cell_length_c     10.36776
_cell_angle_alpha  34.56015
_cell_angle_beta   34.56015
_cell_angle_gamma  34.56015
_cell_volume       319.96696
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Eu2 Eu 0.85455 0.85455 0.85455 1.00000
  Eu3 Eu 0.14545 0.14545 0.14545 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.42057 0.42057 0.92425 1.00000
  Mg3 Mg 0.92425 0.42057 0.42057 1.00000
  Mg4 Mg 0.42057 0.92425 0.42057 1.00000
  Mg5 Mg 0.57943 0.57943 0.07575 1.00000
  Mg6 Mg 0.57943 0.07575 0.57943 1.00000
  Mg7 Mg 0.07575 0.57943 0.57943 1.00000
  Al1 Al 0.66582 0.66582 0.66582 1.00000
  Al2 Al 0.33418 0.33418 0.33418 1.00000
获取直接链接