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Nd8HoFe4

Alexandria ALEX

Alex-ID: agm098074014 · 空间群: Amm2 (#38)

基础信息

化学式
Nd8HoFe4
Alex-ID
agm098074014
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
354.14
ų
晶胞参数 a
9.8861
Å
晶胞参数 b
9.8861
Å
晶胞参数 c
3.9219
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.49
°

组成

元素组成(原子分数)
组成信息
化学式
Nd8HoFe4
Nd
8.00 · 61.5%
Ho
1.00 · 7.7%
Fe
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1604
eV/atom
形成能
0.1291
eV/atom
校正后总能量
-74.9300
eV
原始总能量
-74.9300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
16.9725
总磁矩
5.1500
μB

其他信息

原型 ID

AB4C8_1167_spg6

分解产物

Ho5Fe19 Nd Fe

计算时间

2025-06-15 05:53:11

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: agm098074014).

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 agm098074014
data_agm098074014
_cell_length_a     9.88606
_cell_length_b     9.88606
_cell_length_c     3.92188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.49498
_cell_volume       354.13737
_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 0.31069 0.68931 0.50000 1.00000
  Nd2 Nd 0.98337 0.33489 0.50000 1.00000
  Nd3 Nd 0.66019 0.33981 0.00000 1.00000
  Nd4 Nd 0.62445 0.69338 0.00000 1.00000
  Nd5 Nd 0.32066 0.07459 0.50000 1.00000
  Nd6 Nd 0.30662 0.37555 0.00000 1.00000
  Nd7 Nd 0.92541 0.67934 0.50000 1.00000
  Nd8 Nd 0.66511 0.01663 0.50000 1.00000
  Ho1 Ho 0.98975 0.01025 0.00000 1.00000
  Fe1 Fe 0.17511 0.82489 0.00000 1.00000
  Fe2 Fe 0.06476 0.56599 0.00000 1.00000
  Fe3 Fe 0.53423 0.46577 0.50000 1.00000
  Fe4 Fe 0.43401 0.93524 0.00000 1.00000
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