DyU(PN3)2

Alexandria ALEX

Alex-ID: agm017009609 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

DyU(PN3)2

Alex-ID

agm017009609

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

247.46

Å³

晶胞参数 a

6.9126

晶胞参数 b

6.9126

晶胞参数 c

5.3487

α 角

79.81

β 角

100.19

γ 角

93.59

组成

元素组成（原子分数）

组成信息

化学式

DyU(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1901

eV/atom

校正后总能量

-172.6549

原始总能量

-172.6548

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

5.4553

总磁矩

2.0009

μB

其他信息

原型 ID

ABC2D6_450_spg15

分解产物

DyU(PN3)2

计算时间

2024-12-08 19:16:51

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: agm017009609).

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 agm017009609
data_agm017009609
_cell_length_a     6.91263
_cell_length_b     6.91263
_cell_length_c     5.34866
_cell_angle_alpha  79.81342
_cell_angle_beta   100.18658
_cell_angle_gamma  93.59069
_cell_volume       247.45863
_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 0.16264 0.16264 0.75000 1.00000
  Dy2 Dy 0.83736 0.83736 0.25000 1.00000
  U1 U 0.60615 0.60615 0.75000 1.00000
  U2 U 0.39385 0.39385 0.25000 1.00000
  P1 P 0.87737 0.29718 0.23610 1.00000
  P2 P 0.29718 0.87737 0.26390 1.00000
  P3 P 0.12263 0.70282 0.76390 1.00000
  P4 P 0.70282 0.12263 0.73610 1.00000
  N1 N 0.63779 0.89710 0.83441 1.00000
  N2 N 0.89710 0.63779 0.66559 1.00000
  N3 N 0.36221 0.10290 0.16559 1.00000
  N4 N 0.10290 0.36221 0.33441 1.00000
  N5 N 0.87472 0.17744 0.98604 1.00000
  N6 N 0.17744 0.87472 0.51396 1.00000
  N7 N 0.12528 0.82256 0.01396 1.00000
  N8 N 0.82256 0.12528 0.48604 1.00000
  N9 N 0.52339 0.27687 0.65841 1.00000
  N10 N 0.27687 0.52339 0.84159 1.00000
  N11 N 0.47661 0.72313 0.34159 1.00000
  N12 N 0.72313 0.47661 0.15841 1.00000

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