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Mn2Cu3Ni

Alexandria ALEX

Alex-ID: agm017348900 · 空间群: C2/m (#12)

基础信息

化学式
Mn2Cu3Ni
Alex-ID
agm017348900
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
148.71
ų
晶胞参数 a
6.9806
Å
晶胞参数 b
6.9806
Å
晶胞参数 c
7.6691
Å
α 角
56.71
°
β 角
123.29
°
γ 角
151.12
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Cu3Ni
Mn
4.00 · 33.3%
Cu
6.00 · 50.0%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1192
eV/atom
形成能
0.0838
eV/atom
校正后总能量
-72.2006
eV
原始总能量
-72.2006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
3.5575
总磁矩
15.4203
μB

其他信息

原型 ID

AB2C3_1834_spg12

分解产物

Mn3Ni5 Mn Cu

计算时间

2025-04-14 03:47:19

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: agm017348900).

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 agm017348900
data_agm017348900
_cell_length_a     6.98059
_cell_length_b     6.98059
_cell_length_c     7.66912
_cell_angle_alpha  56.70712
_cell_angle_beta   123.29288
_cell_angle_gamma  151.11675
_cell_volume       148.71052
_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 0.42163 0.57837 0.55262 1.00000
  Mn2 Mn 0.57837 0.42163 0.44738 1.00000
  Mn3 Mn 0.75168 0.24832 0.87050 1.00000
  Mn4 Mn 0.24832 0.75168 0.12950 1.00000
  Cu1 Cu 0.25107 0.74893 0.62256 1.00000
  Cu2 Cu 0.91892 0.08108 0.79599 1.00000
  Cu3 Cu 0.58238 0.41762 0.95645 1.00000
  Cu4 Cu 0.41762 0.58238 0.04355 1.00000
  Cu5 Cu 0.08108 0.91892 0.20401 1.00000
  Cu6 Cu 0.74893 0.25107 0.37744 1.00000
  Ni1 Ni 0.91064 0.08936 0.29027 1.00000
  Ni2 Ni 0.08936 0.91064 0.70973 1.00000
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