Dy2PaNi3

Alexandria ALEX

Alex-ID: agm032244178 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Dy2PaNi3

Alex-ID

agm032244178

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

464.56

Å³

晶胞参数 a

7.6063

晶胞参数 b

7.6063

晶胞参数 c

8.2411

α 角

89.87

β 角

90.13

γ 角

103.01

组成

元素组成（原子分数）

组成信息

化学式

Dy2PaNi3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0741

eV/atom

形成能

-0.3555

eV/atom

校正后总能量

-152.7625

原始总能量

-152.7624

电子结构

间接带隙

0.0000

直接带隙

0.0378

费米能级态密度

21.6390

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4629_spg15

分解产物

PaNi DyNi

计算时间

2025-04-14 07:18:29

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: agm032244178).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm032244178
data_agm032244178
_cell_length_a     7.60632
_cell_length_b     7.60632
_cell_length_c     8.24106
_cell_angle_alpha  89.86698
_cell_angle_beta   90.13302
_cell_angle_gamma  103.00865
_cell_volume       464.55682
_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 0.88165 0.37714 0.27726 1.00000
  Dy2 Dy 0.30593 0.47881 0.40343 1.00000
  Dy3 Dy 0.69407 0.52119 0.59657 1.00000
  Dy4 Dy 0.11835 0.62286 0.72274 1.00000
  Dy5 Dy 0.62286 0.11835 0.77726 1.00000
  Dy6 Dy 0.52119 0.69407 0.90343 1.00000
  Dy7 Dy 0.47881 0.30593 0.09657 1.00000
  Dy8 Dy 0.37714 0.88165 0.22274 1.00000
  Pa1 Pa 0.78087 0.94282 0.43692 1.00000
  Pa2 Pa 0.21913 0.05718 0.56308 1.00000
  Pa3 Pa 0.05718 0.21913 0.93692 1.00000
  Pa4 Pa 0.94282 0.78087 0.06308 1.00000
  Ni1 Ni 0.03393 0.75428 0.39200 1.00000
  Ni2 Ni 0.55440 0.17270 0.43569 1.00000
  Ni3 Ni 0.96607 0.24572 0.60800 1.00000
  Ni4 Ni 0.44560 0.82730 0.56431 1.00000
  Ni5 Ni 0.91492 0.91492 0.75000 1.00000
  Ni6 Ni 0.34429 0.34429 0.75000 1.00000
  Ni7 Ni 0.24572 0.96607 0.89200 1.00000
  Ni8 Ni 0.82730 0.44560 0.93569 1.00000
  Ni9 Ni 0.75428 0.03393 0.10800 1.00000
  Ni10 Ni 0.17270 0.55440 0.06431 1.00000
  Ni11 Ni 0.08508 0.08508 0.25000 1.00000
  Ni12 Ni 0.65571 0.65571 0.25000 1.00000

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