Dy5(In2Pd)2

Alexandria ALEX

Alex-ID: agm005286704 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Dy5(In2Pd)2

Alex-ID

agm005286704

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

539.70

Å³

晶胞参数 a

3.6572

晶胞参数 b

8.0820

晶胞参数 c

18.2592

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy5(In2Pd)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6796

eV/atom

校正后总能量

-103.9174

原始总能量

-103.9174

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.5649

总磁矩

0.0043

μB

其他信息

原型 ID

A2B4C5_1_spg55

分解产物

Dy5(In2Pd)2

计算时间

2023-05-09 07:16:10.520959

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: agm005286704).

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 agm005286704
data_agm005286704
_cell_length_a     3.65721
_cell_length_b     8.08202
_cell_length_c     18.25924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.70012
_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 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.74322 0.28094 1.00000
  Dy4 Dy 0.00000 0.25678 0.71906 1.00000
  Dy5 Dy 0.00000 0.75678 0.78094 1.00000
  Dy6 Dy 0.00000 0.24322 0.21906 1.00000
  Dy7 Dy 0.00000 0.61718 0.08328 1.00000
  Dy8 Dy 0.00000 0.38282 0.91672 1.00000
  Dy9 Dy 0.00000 0.88282 0.58328 1.00000
  Dy10 Dy 0.00000 0.11718 0.41672 1.00000
  In1 In 0.50000 0.70927 0.93203 1.00000
  In2 In 0.50000 0.29073 0.06797 1.00000
  In3 In 0.50000 0.79073 0.43203 1.00000
  In4 In 0.50000 0.20927 0.56797 1.00000
  In5 In 0.50000 0.57707 0.64940 1.00000
  In6 In 0.50000 0.42293 0.35060 1.00000
  In7 In 0.50000 0.92293 0.14940 1.00000
  In8 In 0.50000 0.07707 0.85060 1.00000
  Pd1 Pd 0.50000 0.52756 0.19597 1.00000
  Pd2 Pd 0.50000 0.47244 0.80403 1.00000
  Pd3 Pd 0.50000 0.97244 0.69597 1.00000
  Pd4 Pd 0.50000 0.02756 0.30403 1.00000

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