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DyY2Pd

Alexandria ALEX

Alex-ID: agm005707755 · 空间群: Pnma (#62)

基础信息

化学式
DyY2Pd
Alex-ID
agm005707755
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
445.17
ų
晶胞参数 a
6.5064
Å
晶胞参数 b
7.0332
Å
晶胞参数 c
9.7283
Å
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
DyY2Pd
Dy
4.00 · 25.0%
Y
8.00 · 50.0%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.4715
eV/atom
校正后总能量
-98.4351
eV
原始总能量
-98.4351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
19.7586
总磁矩
0.0024
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Y3Pd Dy2YPd

计算时间

2023-07-13 17:30:32.335224

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: agm005707755).

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 agm005707755
data_agm005707755
_cell_length_a     6.50641
_cell_length_b     7.03320
_cell_length_c     9.72826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.17353
_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 0.63274 0.52412 0.25000 1.00000
  Dy2 Dy 0.86726 0.02412 0.25000 1.00000
  Dy3 Dy 0.36726 0.47588 0.75000 1.00000
  Dy4 Dy 0.13274 0.97588 0.75000 1.00000
  Y1 Y 0.17726 0.68072 0.05957 1.00000
  Y2 Y 0.32274 0.18072 0.44043 1.00000
  Y3 Y 0.82274 0.31928 0.55957 1.00000
  Y4 Y 0.67726 0.81928 0.94043 1.00000
  Y5 Y 0.82274 0.31928 0.94043 1.00000
  Y6 Y 0.67726 0.81928 0.55957 1.00000
  Y7 Y 0.17726 0.68072 0.44043 1.00000
  Y8 Y 0.32274 0.18072 0.05957 1.00000
  Pd1 Pd 0.05188 0.38923 0.25000 1.00000
  Pd2 Pd 0.44812 0.88923 0.25000 1.00000
  Pd3 Pd 0.94812 0.61077 0.75000 1.00000
  Pd4 Pd 0.55188 0.11077 0.75000 1.00000
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