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Dy3IrPd2

Alexandria ALEX

Alex-ID: agm017126571 · 空间群: P-1 (#2)

基础信息

化学式
Dy3IrPd2
Alex-ID
agm017126571
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
264.28
ų
晶胞参数 a
5.6305
Å
晶胞参数 b
5.8074
Å
晶胞参数 c
8.6856
Å
α 角
81.04
°
β 角
73.21
°
γ 角
77.67
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3IrPd2
Dy
6.00 · 50.0%
Ir
2.00 · 16.7%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.9006
eV/atom
校正后总能量
-76.9234
eV
原始总能量
-76.9234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
8.1243
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_178_spg2

分解产物

Dy2IrPd DyPd

计算时间

2025-04-15 07:44:04

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: agm017126571).

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 agm017126571
data_agm017126571
_cell_length_a     5.63046
_cell_length_b     5.80737
_cell_length_c     8.68556
_cell_angle_alpha  81.04132
_cell_angle_beta   73.21112
_cell_angle_gamma  77.67171
_cell_volume       264.28025
_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 0.77478 0.46712 0.20404 1.00000
  Dy2 Dy 0.22522 0.53288 0.79596 1.00000
  Dy3 Dy 0.21663 0.89847 0.12188 1.00000
  Dy4 Dy 0.22865 0.20414 0.47093 1.00000
  Dy5 Dy 0.77135 0.79586 0.52907 1.00000
  Dy6 Dy 0.78337 0.10153 0.87812 1.00000
  Ir1 Ir 0.32767 0.01757 0.77601 1.00000
  Ir2 Ir 0.67233 0.98243 0.22399 1.00000
  Pd1 Pd 0.67658 0.30804 0.55693 1.00000
  Pd2 Pd 0.32474 0.37741 0.11969 1.00000
  Pd3 Pd 0.67526 0.62259 0.88031 1.00000
  Pd4 Pd 0.32342 0.69196 0.44307 1.00000
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