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MgMn5N4

Alexandria ALEX

Alex-ID: agm005289677 · 空间群: Pmmn (#59)

基础信息

化学式
MgMn5N4
Alex-ID
agm005289677
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
207.66
ų
晶胞参数 a
4.7342
Å
晶胞参数 b
6.0384
Å
晶胞参数 c
7.2640
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgMn5N4
Mg
2.00 · 10.0%
Mn
10.00 · 50.0%
N
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2123
eV/atom
形成能
-0.3302
eV/atom
校正后总能量
-165.1080
eV
原始总能量
-165.1080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0331
eV
费米能级态密度
12.9985
总磁矩
14.9156
μB

其他信息

原型 ID

AB4C5_188_spg59

分解产物

MgMnN2 Mn2N

计算时间

2023-05-08 06:42:19.313869

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: agm005289677).

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 agm005289677
data_agm005289677
_cell_length_a     4.73417
_cell_length_b     6.03843
_cell_length_c     7.26402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.65638
_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
  Mg1 Mg 0.28038 0.00000 0.50000 1.00000
  Mg2 Mg 0.71962 0.50000 0.00000 1.00000
  Mn1 Mn 0.74177 0.22545 0.32557 1.00000
  Mn2 Mn 0.74177 0.22545 0.67443 1.00000
  Mn3 Mn 0.74177 0.77455 0.32557 1.00000
  Mn4 Mn 0.74177 0.77455 0.67443 1.00000
  Mn5 Mn 0.25823 0.27455 0.17443 1.00000
  Mn6 Mn 0.25823 0.27455 0.82557 1.00000
  Mn7 Mn 0.25823 0.72545 0.17443 1.00000
  Mn8 Mn 0.25823 0.72545 0.82557 1.00000
  Mn9 Mn 0.31552 0.50000 0.50000 1.00000
  Mn10 Mn 0.68448 0.00000 0.00000 1.00000
  N1 N 0.02761 0.71880 0.50000 1.00000
  N2 N 0.02761 0.28120 0.50000 1.00000
  N3 N 0.97239 0.78120 0.00000 1.00000
  N4 N 0.97239 0.21880 0.00000 1.00000
  N5 N 0.53046 0.50000 0.27105 1.00000
  N6 N 0.53046 0.50000 0.72895 1.00000
  N7 N 0.46954 0.00000 0.22895 1.00000
  N8 N 0.46954 0.00000 0.77105 1.00000
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