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Nd3(Fe4B3)2

Alexandria ALEX

Alex-ID: agm008197852 · 空间群: Fmmm (#69)

基础信息

化学式
Nd3(Fe4B3)2
Alex-ID
agm008197852
元素数
3
位点数
17
空间群
Fmmm (#69)
晶系
orthorhombic
体积
202.40
ų
晶胞参数 a
9.6199
Å
晶胞参数 b
8.8061
Å
晶胞参数 c
5.3231
Å
α 角
81.82
°
β 角
64.97
°
γ 角
33.21
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3(Fe4B3)2
Nd
3.00 · 17.6%
Fe
8.00 · 47.1%
B
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0630
eV/atom
形成能
-0.2802
eV/atom
校正后总能量
-126.8475
eV
原始总能量
-126.8475
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
15.1382
总磁矩
5.5642
μB

其他信息

原型 ID

A3B6C8_0_spg69

分解产物

Nd(FeB)4 Nd Fe

计算时间

2024-11-09 11:43:02.329792

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: agm008197852).

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 agm008197852
data_agm008197852
_cell_length_a     9.61993
_cell_length_b     8.80610
_cell_length_c     5.32305
_cell_angle_alpha  81.82005
_cell_angle_beta   64.97016
_cell_angle_gamma  33.20979
_cell_volume       202.40253
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.81649 0.81649 0.18351 1.00000
  Nd3 Nd 0.18351 0.18351 0.81649 1.00000
  Fe1 Fe 0.58433 0.58433 0.41567 1.00000
  Fe2 Fe 0.91353 0.91353 0.58647 1.00000
  Fe3 Fe 0.41353 0.41353 0.08647 1.00000
  Fe4 Fe 0.58647 0.58647 0.91353 1.00000
  Fe5 Fe 0.41567 0.41567 0.58433 1.00000
  Fe6 Fe 0.25000 0.25000 0.25000 1.00000
  Fe7 Fe 0.08647 0.08647 0.41353 1.00000
  Fe8 Fe 0.75000 0.75000 0.75000 1.00000
  B1 B 0.48934 0.16634 0.83366 1.00000
  B2 B 0.51066 0.83366 0.16634 1.00000
  B3 B 0.83366 0.51066 0.48934 1.00000
  B4 B 0.66508 0.33492 0.66508 1.00000
  B5 B 0.16634 0.48934 0.51066 1.00000
  B6 B 0.33492 0.66508 0.33492 1.00000
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