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Dy5Np4

Alexandria ALEX

Alex-ID: agm009697644 · 空间群: C2/m (#12)

基础信息

化学式
Dy5Np4
Alex-ID
agm009697644
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
238.82
ų
晶胞参数 a
7.5032
Å
晶胞参数 b
7.5032
Å
晶胞参数 c
9.6694
Å
α 角
76.08
°
β 角
76.08
°
γ 角
26.92
°

组成

元素组成(原子分数)
组成信息
化学式
Dy5Np4
Dy
5.00 · 55.6%
Np
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.3007
eV/atom
形成能
0.3007
eV/atom
校正后总能量
-72.0752
eV
原始总能量
-72.0752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
19.7445
总磁矩
0.1444
μB

其他信息

原型 ID

A4B5_759_spg2

分解产物

Np Dy

计算时间

2024-03-12 02:36:49.340388

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: agm009697644).

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 agm009697644
data_agm009697644
_cell_length_a     7.50320
_cell_length_b     7.50320
_cell_length_c     9.66942
_cell_angle_alpha  76.08376
_cell_angle_beta   76.08376
_cell_angle_gamma  26.92214
_cell_volume       238.82338
_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
  Dy1 Dy 0.66966 0.66966 0.79508 1.00000
  Dy2 Dy 0.33034 0.33034 0.20492 1.00000
  Dy3 Dy 0.37443 0.37443 0.81720 1.00000
  Dy4 Dy 0.62557 0.62557 0.18280 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.67596 0.67596 0.46011 1.00000
  Np2 Np 0.32404 0.32404 0.53989 1.00000
  Np3 Np 0.06632 0.06632 0.56806 1.00000
  Np4 Np 0.93368 0.93368 0.43194 1.00000
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