Dy5(In3Pt)6

Alexandria ALEX

Alex-ID: agm008617596 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式

Dy5(In3Pt)6

Alex-ID

agm008617596

元素数

位点数

空间群

F-43m (#216)

晶系

cubic

体积

696.03

Å³

晶胞参数 a

9.9475

晶胞参数 b

9.9475

晶胞参数 c

9.9475

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Dy5(In3Pt)6

5.00 · 17.2%

18.00 · 62.1%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.0189

eV/atom

形成能

-0.5332

eV/atom

校正后总能量

-124.8620

原始总能量

-124.8620

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.0109

总磁矩

0.0000

μB

其他信息

原型 ID

A5B6C18_8_spg216

分解产物

In2Pt DyInPt In

计算时间

2024-11-01 22:51:23.020380

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: agm008617596).

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 agm008617596
data_agm008617596
_cell_length_a     9.94752
_cell_length_b     9.94752
_cell_length_c     9.94752
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       696.03270
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.62465 0.12512 0.12512 1.00000
  Dy3 Dy 0.12512 0.12512 0.12512 1.00000
  Dy4 Dy 0.12512 0.62465 0.12512 1.00000
  Dy5 Dy 0.12512 0.12512 0.62465 1.00000
  In1 In 0.31048 0.89651 0.89651 1.00000
  In2 In 0.89651 0.89651 0.89651 1.00000
  In3 In 0.89651 0.31048 0.89651 1.00000
  In4 In 0.89651 0.89651 0.31048 1.00000
  In5 In 0.75000 0.75000 0.75000 1.00000
  In6 In 0.85330 0.49626 0.49626 1.00000
  In7 In 0.85330 0.49626 0.15418 1.00000
  In8 In 0.85330 0.15418 0.49626 1.00000
  In9 In 0.15418 0.49626 0.49626 1.00000
  In10 In 0.49626 0.15418 0.49626 1.00000
  In11 In 0.49626 0.49626 0.15418 1.00000
  In12 In 0.49626 0.85330 0.15418 1.00000
  In13 In 0.49626 0.85330 0.49626 1.00000
  In14 In 0.15418 0.85330 0.49626 1.00000
  In15 In 0.49626 0.15418 0.85330 1.00000
  In16 In 0.15418 0.49626 0.85330 1.00000
  In17 In 0.49626 0.49626 0.85330 1.00000
  In18 In 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.75987 0.24013 0.75987 1.00000
  Pt2 Pt 0.75987 0.75987 0.24013 1.00000
  Pt3 Pt 0.75987 0.24013 0.24013 1.00000
  Pt4 Pt 0.24013 0.75987 0.24013 1.00000
  Pt5 Pt 0.24013 0.24013 0.75987 1.00000
  Pt6 Pt 0.24013 0.75987 0.75987 1.00000

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