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Mg5FeN4

Alexandria ALEX

Alex-ID: agm005287085 · 空间群: Pmmn (#59)

基础信息

化学式
Mg5FeN4
Alex-ID
agm005287085
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
248.68
ų
晶胞参数 a
5.1849
Å
晶胞参数 b
6.7082
Å
晶胞参数 c
7.1499
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
Mg5FeN4
Mg
10.00 · 50.0%
Fe
2.00 · 10.0%
N
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2103
eV/atom
形成能
-0.5884
eV/atom
校正后总能量
-108.2599
eV
原始总能量
-108.2599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
8.2697
总磁矩
8.0499
μB

其他信息

原型 ID

AB4C5_300_spg59

分解产物

Fe3N Mg3N2 FeN

计算时间

2023-05-08 06:22:59.497078

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: agm005287085).

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 agm005287085
data_agm005287085
_cell_length_a     5.18490
_cell_length_b     6.70819
_cell_length_c     7.14985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.68076
_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 0.75065 0.25300 0.30193 1.00000
  Mg2 Mg 0.75065 0.25300 0.69807 1.00000
  Mg3 Mg 0.75065 0.74700 0.30193 1.00000
  Mg4 Mg 0.75065 0.74700 0.69807 1.00000
  Mg5 Mg 0.24935 0.24700 0.19807 1.00000
  Mg6 Mg 0.24935 0.24700 0.80193 1.00000
  Mg7 Mg 0.24935 0.75300 0.19807 1.00000
  Mg8 Mg 0.24935 0.75300 0.80193 1.00000
  Mg9 Mg 0.28066 0.50000 0.50000 1.00000
  Mg10 Mg 0.71934 0.00000 0.00000 1.00000
  Fe1 Fe 0.28661 0.00000 0.50000 1.00000
  Fe2 Fe 0.71339 0.50000 0.00000 1.00000
  N1 N 0.05121 0.75515 0.50000 1.00000
  N2 N 0.05121 0.24485 0.50000 1.00000
  N3 N 0.94879 0.74485 0.00000 1.00000
  N4 N 0.94879 0.25515 0.00000 1.00000
  N5 N 0.49675 0.50000 0.24948 1.00000
  N6 N 0.49675 0.50000 0.75052 1.00000
  N7 N 0.50325 0.00000 0.25052 1.00000
  N8 N 0.50325 0.00000 0.74948 1.00000
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