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Y3IrPd2

Alexandria ALEX

Alex-ID: agm034276097 · 空间群: C2/m (#12)

基础信息

化学式
Y3IrPd2
Alex-ID
agm034276097
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
255.35
ų
晶胞参数 a
4.9372
Å
晶胞参数 b
7.7950
Å
晶胞参数 c
7.8040
Å
α 角
66.50
°
β 角
71.67
°
γ 角
71.80
°

组成

元素组成(原子分数)
组成信息
化学式
Y3IrPd2
Y
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
0.0149
eV/atom
形成能
-0.8759
eV/atom
校正后总能量
-87.7820
eV
原始总能量
-87.7820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
6.6179
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2535_spg2

分解产物

Y2IrPd YPd

计算时间

2025-04-15 10:52:07

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: agm034276097).

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 agm034276097
data_agm034276097
_cell_length_a     4.93715
_cell_length_b     7.79505
_cell_length_c     7.80402
_cell_angle_alpha  66.50133
_cell_angle_beta   71.66708
_cell_angle_gamma  71.79674
_cell_volume       255.35170
_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
  Y1 Y 0.91186 0.41911 0.75730 1.00000
  Y2 Y 0.75071 0.25767 0.24132 1.00000
  Y3 Y 0.08814 0.58089 0.24270 1.00000
  Y4 Y 0.41789 0.91850 0.24557 1.00000
  Y5 Y 0.58211 0.08150 0.75443 1.00000
  Y6 Y 0.24929 0.74233 0.75868 1.00000
  Ir1 Ir 0.66366 0.67119 0.00068 1.00000
  Ir2 Ir 0.33634 0.32881 0.99932 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.16622 0.16530 0.50325 1.00000
  Pd4 Pd 0.83378 0.83470 0.49675 1.00000
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