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Dy3Np8

Alexandria ALEX

Alex-ID: agm009534342 · 空间群: P-1 (#2)

基础信息

化学式
Dy3Np8
Alex-ID
agm009534342
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
259.57
ų
晶胞参数 a
3.2720
Å
晶胞参数 b
7.8041
Å
晶胞参数 c
10.3152
Å
α 角
95.56
°
β 角
89.37
°
γ 角
98.06
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Np8
Dy
3.00 · 27.3%
Np
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.3785
eV/atom
形成能
0.3785
eV/atom
校正后总能量
-113.1739
eV
原始总能量
-113.1739
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
28.6674
总磁矩
-2.9282
μB

其他信息

原型 ID

A3B8_296_spg12

分解产物

Np Dy

计算时间

2024-03-25 12:32:27.926307

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: agm009534342).

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 agm009534342
data_agm009534342
_cell_length_a     3.27204
_cell_length_b     7.80409
_cell_length_c     10.31524
_cell_angle_alpha  95.55922
_cell_angle_beta   89.36673
_cell_angle_gamma  98.06009
_cell_volume       259.57331
_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 0.62169 0.04163 0.30557 1.00000
  Dy2 Dy 0.37831 0.95837 0.69443 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.59642 0.39794 0.07262 1.00000
  Np2 Np 0.40358 0.60206 0.92738 1.00000
  Np3 Np 0.82140 0.56675 0.65591 1.00000
  Np4 Np 0.17860 0.43325 0.34409 1.00000
  Np5 Np 0.97159 0.64526 0.20310 1.00000
  Np6 Np 0.41430 0.30521 0.53554 1.00000
  Np7 Np 0.58570 0.69479 0.46446 1.00000
  Np8 Np 0.02841 0.35474 0.79690 1.00000
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