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Mg2GaAu6

Alexandria ALEX

Alex-ID: agm005723063 · 空间群: P4_2/mnm (#136)

基础信息

化学式
Mg2GaAu6
Alex-ID
agm005723063
元素数
3
位点数
18
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
318.21
ų
晶胞参数 a
4.3934
Å
晶胞参数 b
8.5099
Å
晶胞参数 c
8.5111
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2GaAu6
Mg
4.00 · 22.2%
Ga
2.00 · 11.1%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0249
eV/atom
形成能
-0.3722
eV/atom
校正后总能量
-58.4652
eV
原始总能量
-58.4652
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
6.2156
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_659_spg136

分解产物

MgGaAu2 MgAu3 Ga2Au

计算时间

2023-07-08 15:11:36.092666

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: agm005723063).

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 agm005723063
data_agm005723063
_cell_length_a     4.39340
_cell_length_b     8.50992
_cell_length_c     8.51106
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99511
_cell_angle_gamma  89.99999
_cell_volume       318.20740
_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 0.99998 0.29832 0.79832 1.00000
  Mg2 Mg 0.50002 0.79832 0.70168 1.00000
  Mg3 Mg 0.49998 0.20168 0.29832 1.00000
  Mg4 Mg 0.00002 0.70168 0.20168 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00002 0.02983 0.17272 1.00000
  Au2 Au 0.00005 0.67271 0.52982 1.00000
  Au3 Au 0.00004 0.62867 0.87134 1.00000
  Au4 Au 0.49996 0.12867 0.62866 1.00000
  Au5 Au 0.49995 0.17271 0.97018 1.00000
  Au6 Au 0.49998 0.52983 0.32728 1.00000
  Au7 Au 0.99998 0.97017 0.82728 1.00000
  Au8 Au 0.99995 0.32729 0.47018 1.00000
  Au9 Au 0.99996 0.37133 0.12866 1.00000
  Au10 Au 0.50004 0.87133 0.37134 1.00000
  Au11 Au 0.50005 0.82729 0.02982 1.00000
  Au12 Au 0.50002 0.47017 0.67272 1.00000
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