Dy21(In2Pd5)2

Alexandria ALEX

Alex-ID: agm008523136 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式

Dy21(In2Pd5)2

Alex-ID

agm008523136

元素数

位点数

空间群

I4/mcm (#140)

晶系

tetragonal

体积

1,781.30

Å³

晶胞参数 a

11.8012

晶胞参数 b

11.8012

晶胞参数 c

15.2729

α 角

67.27

β 角

112.73

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Dy21(In2Pd5)2

42.00 · 60.0%

8.00 · 11.4%

20.00 · 28.6%

能量与稳定性

凸包上方能量

0.0127

eV/atom

形成能

-0.6506

eV/atom

校正后总能量

-364.9159

原始总能量

-364.9159

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

67.9256

总磁矩

0.0026

μB

其他信息

原型 ID

A4B10C21_1_spg140

分解产物

Dy11In9Pd4 Dy4InPd DyPd

计算时间

2025-02-03 01:10:14

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: agm008523136).

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 agm008523136
data_agm008523136
_cell_length_a     11.80123
_cell_length_b     11.80123
_cell_length_c     15.27291
_cell_angle_alpha  67.26916
_cell_angle_beta   112.73084
_cell_angle_gamma  89.98902
_cell_volume       1781.29969
_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 0.48715 0.88429 0.38471 1.00000
  Dy2 Dy 0.51285 0.11571 0.61529 1.00000
  Dy3 Dy 0.89734 0.73154 0.38422 1.00000
  Dy4 Dy 0.76865 0.01301 0.38458 1.00000
  Dy5 Dy 0.01301 0.76865 0.61542 1.00000
  Dy6 Dy 0.10266 0.26846 0.61578 1.00000
  Dy7 Dy 0.23135 0.98699 0.61542 1.00000
  Dy8 Dy 0.98699 0.23135 0.38458 1.00000
  Dy9 Dy 0.61558 0.60265 0.38438 1.00000
  Dy10 Dy 0.60265 0.61558 0.61562 1.00000
  Dy11 Dy 0.38442 0.39735 0.61562 1.00000
  Dy12 Dy 0.39735 0.38442 0.38438 1.00000
  Dy13 Dy 0.73154 0.89734 0.61578 1.00000
  Dy14 Dy 0.26846 0.10266 0.38422 1.00000
  Dy15 Dy 0.88429 0.48715 0.61529 1.00000
  Dy16 Dy 0.11571 0.51285 0.38471 1.00000
  Dy17 Dy 0.60483 0.39517 0.20986 1.00000
  Dy18 Dy 0.39517 0.60483 0.79014 1.00000
  Dy19 Dy 0.10486 0.89514 0.20996 1.00000
  Dy20 Dy 0.89514 0.10486 0.79004 1.00000
  Dy21 Dy 0.35240 0.64760 0.99995 1.00000
  Dy22 Dy 0.64760 0.35240 0.00005 1.00000
  Dy23 Dy 0.14745 0.14745 0.00000 1.00000
  Dy24 Dy 0.85255 0.85255 0.00000 1.00000
  Dy25 Dy 0.49338 0.13000 0.14066 1.00000
  Dy26 Dy 0.50662 0.87000 0.85934 1.00000
  Dy27 Dy 0.64709 0.72973 0.14052 1.00000
  Dy28 Dy 0.77028 0.00670 0.14052 1.00000
  Dy29 Dy 0.00670 0.77028 0.85948 1.00000
  Dy30 Dy 0.35291 0.27027 0.85948 1.00000
  Dy31 Dy 0.22972 0.99330 0.85948 1.00000
  Dy32 Dy 0.99330 0.22972 0.14052 1.00000
  Dy33 Dy 0.37011 0.85297 0.14072 1.00000
  Dy34 Dy 0.85297 0.37011 0.85928 1.00000
  Dy35 Dy 0.62989 0.14703 0.85928 1.00000
  Dy36 Dy 0.14703 0.62989 0.14072 1.00000
  Dy37 Dy 0.72973 0.64709 0.85948 1.00000
  Dy38 Dy 0.27027 0.35291 0.14052 1.00000
  Dy39 Dy 0.13000 0.49338 0.85934 1.00000
  Dy40 Dy 0.87000 0.50662 0.14066 1.00000
  Dy41 Dy 0.75000 0.25000 0.50010 1.00000
  Dy42 Dy 0.25000 0.75000 0.49990 1.00000
  In1 In 0.02693 0.97307 0.36838 1.00000
  In2 In 0.97307 0.02693 0.63162 1.00000
  In3 In 0.34094 0.65906 0.36808 1.00000
  In4 In 0.84115 0.47299 0.36839 1.00000
  In5 In 0.47299 0.84115 0.63161 1.00000
  In6 In 0.65906 0.34094 0.63192 1.00000
  In7 In 0.15885 0.52701 0.63161 1.00000
  In8 In 0.52701 0.15885 0.36839 1.00000
  Pd1 Pd 0.42122 0.57878 0.21364 1.00000
  Pd2 Pd 0.57878 0.42122 0.78636 1.00000
  Pd3 Pd 0.79228 0.20772 0.21381 1.00000
  Pd4 Pd 0.29221 0.07858 0.21372 1.00000
  Pd5 Pd 0.07858 0.29221 0.78628 1.00000
  Pd6 Pd 0.20772 0.79228 0.78619 1.00000
  Pd7 Pd 0.70779 0.92142 0.78628 1.00000
  Pd8 Pd 0.92142 0.70779 0.21372 1.00000
  Pd9 Pd 0.90247 0.09753 0.99994 1.00000
  Pd10 Pd 0.09753 0.90247 0.00006 1.00000
  Pd11 Pd 0.59747 0.59747 0.00000 1.00000
  Pd12 Pd 0.40253 0.40253 0.00000 1.00000
  Pd13 Pd 0.50000 0.00000 0.00000 1.00000
  Pd14 Pd 0.00000 0.50000 0.00000 1.00000
  Pd15 Pd 0.63344 0.86665 0.26703 1.00000
  Pd16 Pd 0.36656 0.13335 0.73297 1.00000
  Pd17 Pd 0.86665 0.63344 0.73297 1.00000
  Pd18 Pd 0.13335 0.36656 0.26703 1.00000
  Pd19 Pd 0.75000 0.75000 0.50000 1.00000
  Pd20 Pd 0.25000 0.25000 0.50000 1.00000

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