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Mn6Zn8Au

Alexandria ALEX

Alex-ID: agm013203249 · 空间群: P-1 (#2)

基础信息

化学式
Mn6Zn8Au
Alex-ID
agm013203249
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
217.94
ų
晶胞参数 a
4.9984
Å
晶胞参数 b
7.0677
Å
晶胞参数 c
7.2793
Å
α 角
106.22
°
β 角
102.83
°
γ 角
109.63
°

组成

元素组成(原子分数)
组成信息
化学式
Mn6Zn8Au
Mn
6.00 · 40.0%
Zn
8.00 · 53.3%
Au
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1334
eV/atom
形成能
0.0854
eV/atom
校正后总能量
-67.2401
eV
原始总能量
-67.2401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
10.5245
总磁矩
20.4264
μB

其他信息

原型 ID

AB6C8_118_spg148

分解产物

MnZn3 Zn3Au Mn

计算时间

2024-05-30 02:17:53.261930

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: agm013203249).

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 agm013203249
data_agm013203249
_cell_length_a     4.99842
_cell_length_b     7.06774
_cell_length_c     7.27933
_cell_angle_alpha  106.21917
_cell_angle_beta   102.82527
_cell_angle_gamma  109.62838
_cell_volume       217.93728
_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 0.88534 0.12839 0.34898 1.00000
  Mn2 Mn 0.79481 0.59540 0.00621 1.00000
  Mn3 Mn 0.48024 0.32718 0.33653 1.00000
  Mn4 Mn 0.51976 0.67282 0.66347 1.00000
  Mn5 Mn 0.20519 0.40460 0.99379 1.00000
  Mn6 Mn 0.11466 0.87161 0.65102 1.00000
  Zn1 Zn 0.94361 0.48502 0.67151 1.00000
  Zn2 Zn 0.73966 0.07354 0.66332 1.00000
  Zn3 Zn 0.39967 0.80002 0.00164 1.00000
  Zn4 Zn 0.36549 0.28148 0.67068 1.00000
  Zn5 Zn 0.63451 0.71852 0.32932 1.00000
  Zn6 Zn 0.60033 0.19998 0.99836 1.00000
  Zn7 Zn 0.26034 0.92646 0.33668 1.00000
  Zn8 Zn 0.05639 0.51498 0.32849 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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