导航

HEAS Data Platform · 材料科学计算数据库

Mg(Ga4Au)2

Alexandria ALEX

Alex-ID: agm003525152 · 空间群: C2/m (#12)

基础信息

化学式
Mg(Ga4Au)2
Alex-ID
agm003525152
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
224.85
ų
晶胞参数 a
5.1741
Å
晶胞参数 b
7.2354
Å
晶胞参数 c
7.2354
Å
α 角
56.11
°
β 角
89.67
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(Ga4Au)2
Mg
1.00 · 9.1%
Ga
8.00 · 72.7%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1186
eV/atom
形成能
-0.0641
eV/atom
校正后总能量
-33.0886
eV
原始总能量
-33.0886
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0528
eV
费米能级态密度
2.5893
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_380_spg12

分解产物

Ga5Au MgGaAu Ga

计算时间

2022-04-25 17:51:09.156211

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: agm003525152).

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 agm003525152
data_agm003525152
_cell_length_a     5.17406
_cell_length_b     7.23540
_cell_length_c     7.23540
_cell_angle_alpha  56.11400
_cell_angle_beta   89.66585
_cell_angle_gamma  89.66585
_cell_volume       224.85494
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.35913 0.38179 0.78523 1.00000
  Ga2 Ga 0.64087 0.21477 0.61821 1.00000
  Ga3 Ga 0.27543 0.77151 0.77151 1.00000
  Ga4 Ga 0.72457 0.22849 0.22849 1.00000
  Ga5 Ga 0.35913 0.78523 0.38179 1.00000
  Ga6 Ga 0.64087 0.61821 0.21477 1.00000
  Ga7 Ga 0.85075 0.59722 0.59722 1.00000
  Ga8 Ga 0.14925 0.40278 0.40278 1.00000
  Au1 Au 0.78014 0.80455 0.80455 1.00000
  Au2 Au 0.21986 0.19545 0.19545 1.00000
获取直接链接