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Nd6Dy8Fe

Alexandria ALEX

Alex-ID: agm072138265 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Nd6Dy8Fe
Alex-ID
agm072138265
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
480.17
ų
晶胞参数 a
8.1574
Å
晶胞参数 b
8.1574
Å
晶胞参数 c
8.1574
Å
α 角
72.47
°
β 角
72.47
°
γ 角
72.47
°

组成

元素组成（原子分数）
组成信息
化学式
Nd6Dy8Fe
Nd
6.00 · 40.0%
Dy
8.00 · 53.3%
Fe
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
0.0249
eV/atom
校正后总能量
-73.5540
eV
原始总能量
-73.5540
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
21.1296
总磁矩
0.0008
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Nd3Dy5 DyFe2 Nd

计算时间

2024-10-06 00:59:37.255091

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: agm072138265).

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 agm072138265
data_agm072138265
_cell_length_a     8.15742
_cell_length_b     8.15742
_cell_length_c     8.15742
_cell_angle_alpha  72.47035
_cell_angle_beta   72.47035
_cell_angle_gamma  72.47035
_cell_volume       480.17267
_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 0.82213 0.53980 0.39449 1.00000
  Nd2 Nd 0.53980 0.39449 0.82213 1.00000
  Nd3 Nd 0.39449 0.82213 0.53980 1.00000
  Nd4 Nd 0.17787 0.46020 0.60551 1.00000
  Nd5 Nd 0.46020 0.60551 0.17787 1.00000
  Nd6 Nd 0.60551 0.17787 0.46020 1.00000
  Dy1 Dy 0.75020 0.75020 0.75020 1.00000
  Dy2 Dy 0.24980 0.24980 0.24980 1.00000
  Dy3 Dy 0.10862 0.67364 0.96201 1.00000
  Dy4 Dy 0.67364 0.96201 0.10862 1.00000
  Dy5 Dy 0.96201 0.10862 0.67364 1.00000
  Dy6 Dy 0.89138 0.32636 0.03799 1.00000
  Dy7 Dy 0.32636 0.03799 0.89138 1.00000
  Dy8 Dy 0.03799 0.89138 0.32636 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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