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Mg2Ag2Au

Alexandria ALEX

Alex-ID: agm005858905 · 空间群: C2/c (#15)

基础信息

化学式
Mg2Ag2Au
Alex-ID
agm005858905
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
182.17
ų
晶胞参数 a
4.8546
Å
晶胞参数 b
5.7293
Å
晶胞参数 c
10.9226
Å
α 角
42.05
°
β 角
77.16
°
γ 角
64.93
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Ag2Au
Mg
4.00 · 40.0%
Ag
4.00 · 40.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.3019
eV/atom
校正后总能量
-27.3573
eV
原始总能量
-27.3573
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
2.9000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_18_spg15

分解产物

Mg3AgAu2 MgAg3

计算时间

2023-08-03 21:39:16.873294

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: agm005858905).

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 agm005858905
data_agm005858905
_cell_length_a     4.85456
_cell_length_b     5.72926
_cell_length_c     10.92264
_cell_angle_alpha  42.05109
_cell_angle_beta   77.16026
_cell_angle_gamma  64.93386
_cell_volume       182.16561
_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 0.38160 0.85944 0.95255 1.00000
  Mg2 Mg 0.80641 0.35944 0.45255 1.00000
  Mg3 Mg 0.61840 0.14056 0.04745 1.00000
  Mg4 Mg 0.19359 0.64056 0.54745 1.00000
  Ag1 Ag 0.40597 0.94342 0.65162 1.00000
  Ag2 Ag 0.00101 0.55658 0.84838 1.00000
  Ag3 Ag 0.59403 0.05658 0.34838 1.00000
  Ag4 Ag 0.99899 0.44342 0.15162 1.00000
  Au1 Au 0.20985 0.75000 0.25000 1.00000
  Au2 Au 0.79015 0.25000 0.75000 1.00000
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