DyY2Pd3

Alexandria ALEX

Alex-ID: agm033364037 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

DyY2Pd3

Alex-ID

agm033364037

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

542.62

Å³

晶胞参数 a

5.6032

晶胞参数 b

7.5221

晶胞参数 c

14.1639

α 角

74.70

β 角

84.92

γ 角

70.45

组成

元素组成（原子分数）

组成信息

化学式

DyY2Pd3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0061

eV/atom

形成能

-0.9099

eV/atom

校正后总能量

-154.2711

原始总能量

-154.2711

电子结构

间接带隙

0.0000

直接带隙

0.0442

费米能级态密度

18.3251

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

DyYPd2 YPd

计算时间

2024-11-03 06:29:36.535684

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: agm033364037).

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 agm033364037
data_agm033364037
_cell_length_a     5.60325
_cell_length_b     7.52206
_cell_length_c     14.16395
_cell_angle_alpha  74.70052
_cell_angle_beta   84.91822
_cell_angle_gamma  70.44877
_cell_volume       542.62437
_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 0.77430 0.64012 0.08270 1.00000
  Dy2 Dy 0.22570 0.35988 0.91730 1.00000
  Dy3 Dy 0.22491 0.52701 0.58330 1.00000
  Dy4 Dy 0.77509 0.47299 0.41670 1.00000
  Y1 Y 0.22311 0.69413 0.24942 1.00000
  Y2 Y 0.77516 0.13961 0.08398 1.00000
  Y3 Y 0.22484 0.86039 0.91602 1.00000
  Y4 Y 0.77689 0.30587 0.75058 1.00000
  Y5 Y 0.77479 0.80668 0.74949 1.00000
  Y6 Y 0.22587 0.02652 0.58338 1.00000
  Y7 Y 0.77413 0.97348 0.41662 1.00000
  Y8 Y 0.22521 0.19332 0.25051 1.00000
  Pd1 Pd 0.32679 0.50202 0.08286 1.00000
  Pd2 Pd 0.32925 0.00029 0.08304 1.00000
  Pd3 Pd 0.67321 0.49798 0.91714 1.00000
  Pd4 Pd 0.67075 0.99971 0.91696 1.00000
  Pd5 Pd 0.32884 0.66445 0.75009 1.00000
  Pd6 Pd 0.32945 0.17035 0.75003 1.00000
  Pd7 Pd 0.67109 0.16926 0.58290 1.00000
  Pd8 Pd 0.67299 0.66238 0.58305 1.00000
  Pd9 Pd 0.32891 0.83074 0.41710 1.00000
  Pd10 Pd 0.32701 0.33762 0.41695 1.00000
  Pd11 Pd 0.67116 0.33555 0.24991 1.00000
  Pd12 Pd 0.67055 0.82965 0.24997 1.00000

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