Nd2Fe17N2

Alexandria ALEX

Alex-ID: agm005238129 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd2Fe17N2

Alex-ID

agm005238129

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

273.59

Å³

晶胞参数 a

6.5174

晶胞参数 b

6.5174

晶胞参数 c

6.5467

α 角

83.84

β 角

83.84

γ 角

83.85

组成

元素组成（原子分数）

组成信息

化学式

Nd2Fe17N2

2.00 · 9.5%

17.00 · 81.0%

2.00 · 9.5%

能量与稳定性

凸包上方能量

0.1333

eV/atom

形成能

-0.1605

eV/atom

校正后总能量

-172.6858

原始总能量

-172.6858

电子结构

间接带隙

0.0000

直接带隙

0.0031

费米能级态密度

15.0853

总磁矩

39.2107

μB

其他信息

原型 ID

A2B2C17_0_spg12

分解产物

Fe NdN

计算时间

2023-05-08 16:53:32.606949

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: agm005238129).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005238129
data_agm005238129
_cell_length_a     6.51744
_cell_length_b     6.51744
_cell_length_c     6.54669
_cell_angle_alpha  83.84001
_cell_angle_beta   83.84001
_cell_angle_gamma  83.85227
_cell_volume       273.59394
_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
  Nd1 Nd 0.65512 0.65512 0.65731 1.00000
  Nd2 Nd 0.34488 0.34488 0.34269 1.00000
  Fe1 Fe 0.28286 0.71714 0.00000 1.00000
  Fe2 Fe 0.71657 0.00003 0.28297 1.00000
  Fe3 Fe 0.99997 0.28343 0.71703 1.00000
  Fe4 Fe 0.28343 0.99997 0.71703 1.00000
  Fe5 Fe 0.00003 0.71657 0.28297 1.00000
  Fe6 Fe 0.71714 0.28286 0.00000 1.00000
  Fe7 Fe 0.00000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.00000 1.00000
  Fe9 Fe 0.50000 0.00000 0.00000 1.00000
  Fe10 Fe 0.34384 0.34384 0.85876 1.00000
  Fe11 Fe 0.34301 0.85568 0.33845 1.00000
  Fe12 Fe 0.85568 0.34301 0.33845 1.00000
  Fe13 Fe 0.65616 0.65616 0.14124 1.00000
  Fe14 Fe 0.65699 0.14432 0.66155 1.00000
  Fe15 Fe 0.14432 0.65699 0.66155 1.00000
  Fe16 Fe 0.90388 0.90388 0.90609 1.00000
  Fe17 Fe 0.09612 0.09612 0.09391 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000

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