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DyY2(TmPd)2

Alexandria ALEX

Alex-ID: agm016629478 · 空间群: C2/m (#12)

基础信息

化学式
DyY2(TmPd)2
Alex-ID
agm016629478
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
184.35
ų
晶胞参数 a
6.4239
Å
晶胞参数 b
6.4239
Å
晶胞参数 c
9.0630
Å
α 角
64.15
°
β 角
115.85
°
γ 角
146.38
°

组成

元素组成(原子分数)
组成信息
化学式
DyY2(TmPd)2
Dy
1.00 · 14.3%
Y
2.00 · 28.6%
Tm
2.00 · 28.6%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-0.5448
eV/atom
校正后总能量
-40.6719
eV
原始总能量
-40.6719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.8065
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C2D2_13_spg12

分解产物

DyY5 Y3Pd YTm3Pd2 DyTmPd

计算时间

2025-04-19 11:19:23

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: agm016629478).

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 agm016629478
data_agm016629478
_cell_length_a     6.42387
_cell_length_b     6.42387
_cell_length_c     9.06300
_cell_angle_alpha  64.15069
_cell_angle_beta   115.84931
_cell_angle_gamma  146.38061
_cell_volume       184.34518
_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 0.00000 0.00000 1.00000
  Y1 Y 0.34399 0.65601 0.18977 1.00000
  Y2 Y 0.65601 0.34399 0.81023 1.00000
  Tm1 Tm 0.11417 0.88583 0.44048 1.00000
  Tm2 Tm 0.88583 0.11417 0.55952 1.00000
  Pd1 Pd 0.66911 0.33089 0.24088 1.00000
  Pd2 Pd 0.33089 0.66911 0.75912 1.00000
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