Pr4Nd3Dy5

Alexandria ALEX

Alex-ID: agm005697496 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr4Nd3Dy5

Alex-ID

agm005697496

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

407.20

Å³

晶胞参数 a

7.2605

晶胞参数 b

11.4992

晶胞参数 c

13.1147

α 角

151.30

β 角

56.34

γ 角

129.24

组成

元素组成（原子分数）

组成信息

化学式

Pr4Nd3Dy5

4.00 · 33.3%

3.00 · 25.0%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0226

eV/atom

形成能

0.0189

eV/atom

校正后总能量

-56.2442

原始总能量

-56.2442

电子结构

间接带隙

0.0000

直接带隙

0.0254

费米能级态密度

16.3853

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Pr3NdDy4 PrNd3Dy4 Pr

计算时间

2023-06-29 13:07:57.154718

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: agm005697496).

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 agm005697496
data_agm005697496
_cell_length_a     7.26053
_cell_length_b     11.49919
_cell_length_c     13.11474
_cell_angle_alpha  151.30265
_cell_angle_beta   56.33853
_cell_angle_gamma  129.24279
_cell_volume       407.19948
_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
  Pr1 Pr 0.91703 0.83701 0.66836 1.00000
  Pr2 Pr 0.82969 0.66123 0.83146 1.00000
  Pr3 Pr 0.17031 0.33877 0.16854 1.00000
  Pr4 Pr 0.08297 0.16299 0.33164 1.00000
  Nd1 Nd 0.57953 0.16257 0.33131 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.42047 0.83743 0.66869 1.00000
  Dy1 Dy 0.33030 0.66500 0.83461 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.75155 0.49995 1.00000 1.00000
  Dy4 Dy 0.24845 0.50005 0.00000 1.00000
  Dy5 Dy 0.66970 0.33500 0.16539 1.00000

获取直接链接