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Mn(ZnCu4)2

Alexandria ALEX

Alex-ID: agm003519086 · 空间群: C2/m (#12)

基础信息

化学式
Mn(ZnCu4)2
Alex-ID
agm003519086
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
146.18
ų
晶胞参数 a
4.4176
Å
晶胞参数 b
6.7806
Å
晶胞参数 c
6.7669
Å
α 角
59.93
°
β 角
73.92
°
γ 角
56.44
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(ZnCu4)2
Mn
1.00 · 9.1%
Zn
2.00 · 18.2%
Cu
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2025
eV/atom
形成能
0.1800
eV/atom
校正后总能量
-43.0250
eV
原始总能量
-43.0250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
4.0914
总磁矩
3.9804
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

Zn8Cu5 Mn Cu

计算时间

2022-03-15 23:03:36.148832

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: agm003519086).

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 agm003519086
data_agm003519086
_cell_length_a     4.41765
_cell_length_b     6.78061
_cell_length_c     6.76686
_cell_angle_alpha  59.93275
_cell_angle_beta   73.92103
_cell_angle_gamma  56.44064
_cell_volume       146.18103
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 1.00000 0.30992 0.38017 1.00000
  Zn2 Zn 0.00000 0.69008 0.61983 1.00000
  Cu1 Cu 0.85139 0.09466 0.23268 1.00000
  Cu2 Cu 0.85139 0.32735 0.76732 1.00000
  Cu3 Cu 0.30752 0.42690 1.00000 1.00000
  Cu4 Cu 0.50000 0.78764 0.42471 1.00000
  Cu5 Cu 0.50000 0.21236 0.57529 1.00000
  Cu6 Cu 0.69248 0.57310 0.00000 1.00000
  Cu7 Cu 0.14861 0.67265 0.23268 1.00000
  Cu8 Cu 0.14861 0.90534 0.76732 1.00000
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