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Mn2AgAu6

Alexandria ALEX

Alex-ID: agm005674279 · 空间群: C2/m (#12)

基础信息

化学式
Mn2AgAu6
Alex-ID
agm005674279
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
156.36
ų
晶胞参数 a
3.9696
Å
晶胞参数 b
6.6614
Å
晶胞参数 c
6.5718
Å
α 角
108.36
°
β 角
107.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2AgAu6
Mn
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-0.0331
eV/atom
校正后总能量
-41.1524
eV
原始总能量
-41.1524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
3.0597
总磁矩
8.5170
μB

其他信息

原型 ID

AB2C6_734_spg12

分解产物

AgAu AgAu6 MnAu2

计算时间

2023-07-08 17:19:07.287779

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: agm005674279).

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 agm005674279
data_agm005674279
_cell_length_a     3.96958
_cell_length_b     6.66137
_cell_length_c     6.57175
_cell_angle_alpha  108.35842
_cell_angle_beta   107.57888
_cell_angle_gamma  90.00000
_cell_volume       156.35817
_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
  Mn1 Mn 0.93985 0.16377 0.87970 1.00000
  Mn2 Mn 0.06015 0.83623 0.12030 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39606 0.83811 0.79212 1.00000
  Au2 Au 0.60394 0.16189 0.20788 1.00000
  Au3 Au 0.71988 0.83472 0.43975 1.00000
  Au4 Au 0.16168 0.49867 0.32337 1.00000
  Au5 Au 0.28012 0.16528 0.56025 1.00000
  Au6 Au 0.83832 0.50133 0.67663 1.00000
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