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DyCu(H2Pd)2

Alexandria ALEX

Alex-ID: agm007489368 · 空间群: I-4 (#82)

基础信息

化学式
DyCu(H2Pd)2
Alex-ID
agm007489368
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
81.25
ų
晶胞参数 a
4.7874
Å
晶胞参数 b
4.7874
Å
晶胞参数 c
5.0467
Å
α 角
58.18
°
β 角
58.18
°
γ 角
83.63
°

组成

元素组成(原子分数)
组成信息
化学式
DyCu(H2Pd)2
Dy
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0533
eV/atom
形成能
-0.4035
eV/atom
校正后总能量
-35.3365
eV
原始总能量
-35.3365
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3095
eV
费米能级态密度
0.8512
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_34_spg82

分解产物

Dy(HPd)4 CuH4 DyH3 Cu

计算时间

2024-03-05 10:36:17.105616

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: agm007489368).

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 agm007489368
data_agm007489368
_cell_length_a     4.78736
_cell_length_b     4.78736
_cell_length_c     5.04670
_cell_angle_alpha  58.18141
_cell_angle_beta   58.18141
_cell_angle_gamma  83.62557
_cell_volume       81.24983
_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 0.01410 0.98590 0.00000 1.00000
  Cu1 Cu 0.26351 0.73649 0.50000 1.00000
  H1 H 0.89996 0.48723 0.99720 1.00000
  H2 H 0.51221 0.86856 0.61581 1.00000
  H3 H 0.13144 0.48779 0.38419 1.00000
  H4 H 0.51277 0.10004 0.00280 1.00000
  Pd1 Pd 0.51415 0.48585 0.00000 1.00000
  Pd2 Pd 0.76413 0.23587 0.50000 1.00000
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