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Mn(AgAu)3

Alexandria ALEX

Alex-ID: agm005991644 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mn(AgAu)3
Alex-ID
agm005991644
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
265.23
ų
晶胞参数 a
5.7022
Å
晶胞参数 b
5.7022
Å
晶胞参数 c
8.2529
Å
α 角
90.00
°
β 角
90.00
°
γ 角
81.26
°

组成

元素组成（原子分数）
组成信息
化学式
Mn(AgAu)3
Mn
2.00 · 14.3%
Ag
6.00 · 42.9%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1320
eV/atom
形成能
0.0719
eV/atom
校正后总能量
-54.1036
eV
原始总能量
-54.1036
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
5.3315
总磁矩
8.6813
μB

其他信息

原型 ID

AB3C3_373_spg65

分解产物

Ag7Au2 Ag2Au MnAu2

计算时间

2023-08-06 08:14:32.364604

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: agm005991644).

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 agm005991644
data_agm005991644
_cell_length_a     5.70216
_cell_length_b     5.70216
_cell_length_c     8.25293
_cell_angle_alpha  90.00058
_cell_angle_beta   90.00058
_cell_angle_gamma  81.26041
_cell_volume       265.22506
_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 0.22296 0.22296 0.99999 1.00000
  Mn2 Mn 0.77704 0.77704 0.00001 1.00000
  Ag1 Ag 0.22688 0.22687 0.50001 1.00000
  Ag2 Ag 0.29235 0.70765 0.50000 1.00000
  Ag3 Ag 0.70765 0.29235 0.50000 1.00000
  Ag4 Ag 0.30562 0.69438 0.00000 1.00000
  Ag5 Ag 0.69438 0.30562 1.00000 1.00000
  Ag6 Ag 0.77312 0.77313 0.49999 1.00000
  Au1 Au 0.99997 0.99997 0.76038 1.00000
  Au2 Au 0.49997 0.00004 0.23943 1.00000
  Au3 Au 0.00004 0.49997 0.23943 1.00000
  Au4 Au 0.50003 0.99996 0.76057 1.00000
  Au5 Au 0.99996 0.50003 0.76057 1.00000
  Au6 Au 0.00003 0.00003 0.23962 1.00000
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