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GdFe10Mo2N

Alexandria ALEX

Alex-ID: agm005268069 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
GdFe10Mo2N
Alex-ID
agm005268069
元素数
4
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
178.80
ų
晶胞参数 a
6.5686
Å
晶胞参数 b
6.5686
Å
晶胞参数 c
6.5686
Å
α 角
137.37
°
β 角
97.91
°
γ 角
97.27
°

组成

元素组成（原子分数）
组成信息
化学式
GdFe10Mo2N
Gd
1.00 · 7.1%
Fe
10.00 · 71.4%
Mo
2.00 · 14.3%
N
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-0.1342
eV/atom
校正后总能量
-130.2006
eV
原始总能量
-130.2006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
12.6948
总磁矩
12.5970
μB

其他信息

原型 ID

ABC2D10_15_spg71

分解产物

Fe2Mo GdN Fe

计算时间

2023-05-06 18:30:23.888346

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: agm005268069).

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 agm005268069
data_agm005268069
_cell_length_a     6.56864
_cell_length_b     6.56864
_cell_length_c     6.56864
_cell_angle_alpha  137.37448
_cell_angle_beta   97.90853
_cell_angle_gamma  97.27389
_cell_volume       178.80142
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.22039 0.72039 0.50000 1.00000
  Fe2 Fe 0.77961 0.27961 0.50000 1.00000
  Fe3 Fe 0.77756 0.50000 0.27756 1.00000
  Fe4 Fe 0.22244 0.50000 0.72244 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.00000 0.00000 0.50000 1.00000
  Fe9 Fe 0.63981 0.63981 0.00000 1.00000
  Fe10 Fe 0.36019 0.36019 0.00000 1.00000
  Mo1 Mo 0.35863 0.00000 0.35863 1.00000
  Mo2 Mo 0.64137 0.00000 0.64137 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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