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Dy5InIr2

Alexandria ALEX

Alex-ID: agm005931473 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Dy5InIr2
Alex-ID
agm005931473
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
411.48
ų
晶胞参数 a
7.7956
Å
晶胞参数 b
7.7956
Å
晶胞参数 c
8.7311
Å
α 角
116.51
°
β 角
116.51
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy5InIr2
Dy
10.00 · 62.5%
In
2.00 · 12.5%
Ir
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-0.6672
eV/atom
校正后总能量
-97.6957
eV
原始总能量
-97.6957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0378
eV
费米能级态密度
14.8459
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Dy21(In2Ir5)2 Dy4InIr Dy5Ir3

计算时间

2023-08-25 20:22:49

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: agm005931473).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005931473
data_agm005931473
_cell_length_a     7.79563
_cell_length_b     7.79563
_cell_length_c     8.73109
_cell_angle_alpha  116.51480
_cell_angle_beta   116.51480
_cell_angle_gamma  90.00000
_cell_volume       411.48431
_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 0.52741 0.70769 0.73510 1.00000
  Dy2 Dy 0.79231 0.97259 0.26490 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.20769 0.02741 0.73510 1.00000
  Dy6 Dy 0.70769 0.20769 0.73510 1.00000
  Dy7 Dy 0.02741 0.52741 0.73510 1.00000
  Dy8 Dy 0.29231 0.79231 0.26490 1.00000
  Dy9 Dy 0.97259 0.47259 0.26490 1.00000
  Dy10 Dy 0.47259 0.29231 0.26490 1.00000
  In1 In 0.75000 0.75000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.50000 1.00000
  Ir1 Ir 0.13972 0.36028 1.00000 1.00000
  Ir2 Ir 0.63972 0.13972 1.00000 1.00000
  Ir3 Ir 0.36028 0.86028 0.00000 1.00000
  Ir4 Ir 0.86028 0.63972 0.00000 1.00000
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