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DyZn2H8Au

Alexandria ALEX

Alex-ID: agm007168255 · 空间群: P-1 (#2)

基础信息

化学式
DyZn2H8Au
Alex-ID
agm007168255
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
125.76
ų
晶胞参数 a
4.2136
Å
晶胞参数 b
5.7492
Å
晶胞参数 c
5.8470
Å
α 角
84.00
°
β 角
89.23
°
γ 角
63.31
°

组成

元素组成(原子分数)
组成信息
化学式
DyZn2H8Au
Dy
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1901
eV/atom
形成能
-0.0935
eV/atom
校正后总能量
-37.4775
eV
原始总能量
-37.4775
eV

电子结构

间接带隙
0.4813
eV
直接带隙
1.5696
eV
费米能级态密度
-0.0019
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_239_spg1

分解产物

ZnH2 DyH3 ZnAu H2

计算时间

2025-05-27 09:06:56

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: agm007168255).

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 agm007168255
data_agm007168255
_cell_length_a     4.21362
_cell_length_b     5.74923
_cell_length_c     5.84703
_cell_angle_alpha  83.99545
_cell_angle_beta   89.23399
_cell_angle_gamma  63.30741
_cell_volume       125.76493
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.71099 0.41626 0.28561 1.00000
  Zn2 Zn 0.28901 0.58374 0.71439 1.00000
  H1 H 0.89362 0.20620 0.52858 1.00000
  H2 H 0.11935 0.19179 0.13910 1.00000
  H3 H 0.10638 0.79380 0.47142 1.00000
  H4 H 0.70295 0.69844 0.24899 1.00000
  H5 H 0.29705 0.30156 0.75101 1.00000
  H6 H 0.37265 0.35609 0.25596 1.00000
  H7 H 0.62735 0.64391 0.74404 1.00000
  H8 H 0.88065 0.80821 0.86090 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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