Nd2Fe2I

Alexandria ALEX

Alex-ID: agm002211368 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

Nd2Fe2I

Alex-ID

agm002211368

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

249.01

Å³

晶胞参数 a

4.0138

晶胞参数 b

4.0138

晶胞参数 c

17.8478

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

Nd2Fe2I

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4597

eV/atom

校正后总能量

-60.6375

原始总能量

-60.6375

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

7.8914

总磁矩

4.3041

μB

其他信息

原型 ID

AB2C2_110_spg194

分解产物

Nd2Fe2I

计算时间

2018-07-10 08:46:37

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: agm002211368).

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 agm002211368
data_agm002211368
_cell_length_a     4.01376
_cell_length_b     4.01376
_cell_length_c     17.84779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.01042
_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
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.60683 1.00000
  Nd2 Nd 0.00000 0.00000 0.10683 1.00000
  Nd3 Nd 0.00000 0.00000 0.39317 1.00000
  Nd4 Nd 0.00000 0.00000 0.89317 1.00000
  Fe1 Fe 0.33333 0.66667 0.50264 1.00000
  Fe2 Fe 0.66667 0.33333 0.00264 1.00000
  Fe3 Fe 0.66667 0.33333 0.49736 1.00000
  Fe4 Fe 0.33333 0.66667 0.99736 1.00000

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