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Dy(H3Pd2)2

Alexandria ALEX

Alex-ID: agm007338973 · 空间群: P1 (#1)

基础信息

化学式
Dy(H3Pd2)2
Alex-ID
agm007338973
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
106.27
ų
晶胞参数 a
5.0344
Å
晶胞参数 b
5.6583
Å
晶胞参数 c
5.0444
Å
α 角
112.37
°
β 角
122.12
°
γ 角
93.18
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(H3Pd2)2
Dy
1.00 · 9.1%
H
6.00 · 54.5%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-0.3994
eV/atom
校正后总能量
-49.2067
eV
原始总能量
-49.2066
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
1.3540
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_78_spg8

分解产物

H4Pd Dy(HPd)4 DyH3

计算时间

2024-03-05 18:15:25.640872

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: agm007338973).

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 agm007338973
data_agm007338973
_cell_length_a     5.03438
_cell_length_b     5.65829
_cell_length_c     5.04438
_cell_angle_alpha  112.37081
_cell_angle_beta   122.11778
_cell_angle_gamma  93.18240
_cell_volume       106.26875
_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 0.94732 0.78874 0.04983 1.00000
  H1 H 0.48013 0.83577 0.53314 1.00000
  H2 H 0.79834 0.20838 0.04453 1.00000
  H3 H 0.49501 0.36303 0.47063 1.00000
  H4 H 0.43826 0.73171 0.98549 1.00000
  H5 H 0.12299 0.20508 0.66455 1.00000
  H6 H 0.96035 0.72514 0.52629 1.00000
  Pd1 Pd 0.74267 0.16040 0.63551 1.00000
  Pd2 Pd 0.50783 0.55129 0.24037 1.00000
  Pd3 Pd 0.36240 0.00423 0.85914 1.00000
  Pd4 Pd 0.14439 0.42591 0.49031 1.00000
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