Nd2(Fe7B2)3

Alexandria ALEX

Alex-ID: agm005284154 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Nd2(Fe7B2)3

Alex-ID

agm005284154

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

322.64

Å³

晶胞参数 a

7.6986

晶胞参数 b

7.6986

晶胞参数 c

7.6986

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2(Fe7B2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.1007

eV/atom

形成能

-0.1005

eV/atom

校正后总能量

-230.2390

原始总能量

-230.2390

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.3427

总磁矩

42.4966

μB

其他信息

原型 ID

A2B6C21_0_spg225

分解产物

Nd(FeB)4 Nd Fe

计算时间

2023-05-12 10:39:44.365095

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: agm005284154).

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 agm005284154
data_agm005284154
_cell_length_a     7.69859
_cell_length_b     7.69859
_cell_length_c     7.69859
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       322.63994
_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 0.25000 0.25000 0.25000 1.00000
  Nd2 Nd 0.75000 0.75000 0.75000 1.00000
  Fe1 Fe 0.00000 0.33837 0.00000 1.00000
  Fe2 Fe 0.00000 0.66163 0.00000 1.00000
  Fe3 Fe 0.66163 0.00000 0.33837 1.00000
  Fe4 Fe 0.33837 0.00000 0.66163 1.00000
  Fe5 Fe 0.00000 0.00000 0.33837 1.00000
  Fe6 Fe 0.33837 0.66163 0.00000 1.00000
  Fe7 Fe 0.00000 0.00000 0.66163 1.00000
  Fe8 Fe 0.66163 0.33837 0.00000 1.00000
  Fe9 Fe 0.33837 0.00000 0.00000 1.00000
  Fe10 Fe 0.66163 0.00000 0.00000 1.00000
  Fe11 Fe 0.00000 0.66163 0.33837 1.00000
  Fe12 Fe 0.00000 0.33837 0.66163 1.00000
  Fe13 Fe 0.38892 0.38892 0.38892 1.00000
  Fe14 Fe 0.61108 0.61108 0.61108 1.00000
  Fe15 Fe 0.83324 0.38892 0.38892 1.00000
  Fe16 Fe 0.38892 0.38892 0.83324 1.00000
  Fe17 Fe 0.16676 0.61108 0.61108 1.00000
  Fe18 Fe 0.61108 0.61108 0.16676 1.00000
  Fe19 Fe 0.38892 0.83324 0.38892 1.00000
  Fe20 Fe 0.61108 0.16676 0.61108 1.00000
  Fe21 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.27103 0.72897 0.27103 1.00000
  B2 B 0.72897 0.27103 0.72897 1.00000
  B3 B 0.27103 0.27103 0.72897 1.00000
  B4 B 0.72897 0.72897 0.27103 1.00000
  B5 B 0.72897 0.27103 0.27103 1.00000
  B6 B 0.27103 0.72897 0.72897 1.00000

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