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Mn2N

Alexandria ALEX

Alex-ID: agm010216396 · 空间群: P6_3mc (#186)

基础信息

化学式
Mn2N
Alex-ID
agm010216396
元素数
2
位点数
6
空间群
P6_3mc (#186)
晶系
hexagonal
体积
59.83
ų
晶胞参数 a
2.8146
Å
晶胞参数 b
2.8146
Å
晶胞参数 c
8.7215
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2N
Mn
4.00 · 66.7%
N
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1142
eV/atom
形成能
-0.2892
eV/atom
校正后总能量
-54.3183
eV
原始总能量
-54.3183
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7077
总磁矩
8.6159
μB

其他信息

原型 ID

AB2_72_spg194

分解产物

Mn2N

计算时间

2024-06-27 11:14:50.157776

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: agm010216396).

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 agm010216396
data_agm010216396
_cell_length_a     2.81459
_cell_length_b     2.81459
_cell_length_c     8.72150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       59.83436
_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 0.66667 0.33333 0.13078 1.00000
  Mn2 Mn 0.00000 0.00000 0.37755 1.00000
  Mn3 Mn 0.00000 0.00000 0.87755 1.00000
  Mn4 Mn 0.33333 0.66667 0.63078 1.00000
  N1 N 0.33333 0.66667 0.00282 1.00000
  N2 N 0.66667 0.33333 0.50282 1.00000
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