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MnAu2

Alexandria ALEX

Alex-ID: agm010216009 · 空间群: C2/m (#12)

基础信息

化学式
MnAu2
Alex-ID
agm010216009
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
103.34
ų
晶胞参数 a
4.7658
Å
晶胞参数 b
4.7658
Å
晶胞参数 c
5.7418
Å
α 角
81.58
°
β 角
81.58
°
γ 角
53.45
°

组成

元素组成(原子分数)
组成信息
化学式
MnAu2
Mn
2.00 · 33.3%
Au
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-0.0257
eV/atom
校正后总能量
-31.6027
eV
原始总能量
-31.6027
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
2.6925
总磁矩
8.4626
μB

其他信息

原型 ID

AB2_2420_spg140

分解产物

MnAu2

计算时间

2024-05-14 15:22:18.318761

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: agm010216009).

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 agm010216009
data_agm010216009
_cell_length_a     4.76585
_cell_length_b     4.76585
_cell_length_c     5.74182
_cell_angle_alpha  81.57758
_cell_angle_beta   81.57758
_cell_angle_gamma  53.44534
_cell_volume       103.34340
_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 0.15970 0.15970 0.18574 1.00000
  Mn2 Mn 0.84030 0.84030 0.81426 1.00000
  Au1 Au 0.16972 0.16972 0.69703 1.00000
  Au2 Au 0.83028 0.83028 0.30297 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
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