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MnPdAu6

Alexandria ALEX

Alex-ID: agm005750419 · 空间群: C2/m (#12)

基础信息

化学式
MnPdAu6
Alex-ID
agm005750419
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
138.43
ų
晶胞参数 a
4.1069
Å
晶胞参数 b
5.0258
Å
晶胞参数 c
7.6772
Å
α 角
77.82
°
β 角
74.49
°
γ 角
65.88
°

组成

元素组成(原子分数)
组成信息
化学式
MnPdAu6
Mn
1.00 · 12.5%
Pd
1.00 · 12.5%
Au
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0236
eV/atom
形成能
-0.0741
eV/atom
校正后总能量
-34.6196
eV
原始总能量
-34.6196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
3.0243
总磁矩
4.2981
μB

其他信息

原型 ID

ABC6_274_spg12

分解产物

PdAu17 MnPd2Au5 MnAu4

计算时间

2023-07-24 23:44:49.274644

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: agm005750419).

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 agm005750419
data_agm005750419
_cell_length_a     4.10688
_cell_length_b     5.02584
_cell_length_c     7.67715
_cell_angle_alpha  77.82023
_cell_angle_beta   74.48607
_cell_angle_gamma  65.88448
_cell_volume       138.42605
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.24780 0.87736 0.62706 1.00000
  Au2 Au 0.49978 0.24794 0.75252 1.00000
  Au3 Au 0.25151 0.37300 0.12397 1.00000
  Au4 Au 0.50022 0.75206 0.24748 1.00000
  Au5 Au 0.75220 0.12264 0.37294 1.00000
  Au6 Au 0.74849 0.62700 0.87603 1.00000
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