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Mn2Zn

Alexandria ALEX

Alex-ID: agm005446352 · 空间群: C2/m (#12)

基础信息

化学式
Mn2Zn
Alex-ID
agm005446352
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
75.03
ų
晶胞参数 a
4.9289
Å
晶胞参数 b
4.9289
Å
晶胞参数 c
6.3168
Å
α 角
73.67
°
β 角
73.67
°
γ 角
30.74
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Zn
Mn
4.00 · 66.7%
Zn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
0.0986
eV/atom
校正后总能量
-38.6430
eV
原始总能量
-38.6430
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
5.3165
总磁矩
1.7692
μB

其他信息

原型 ID

AB2_2455_spg12

分解产物

MnZn3 Mn

计算时间

2023-03-21 13:28:36.720350

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: agm005446352).

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 agm005446352
data_agm005446352
_cell_length_a     4.92893
_cell_length_b     4.92893
_cell_length_c     6.31680
_cell_angle_alpha  73.67281
_cell_angle_beta   73.67281
_cell_angle_gamma  30.73750
_cell_volume       75.02788
_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 0.02106 0.02106 0.72916 1.00000
  Mn2 Mn 0.64160 0.64160 0.97147 1.00000
  Mn3 Mn 0.35840 0.35840 0.02853 1.00000
  Mn4 Mn 0.97894 0.97894 0.27084 1.00000
  Zn1 Zn 0.68683 0.68683 0.37072 1.00000
  Zn2 Zn 0.31317 0.31317 0.62928 1.00000
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