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YH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006436722 · 空间群: Immm (#71)

基础信息

化学式
YH7(RuAu)2
Alex-ID
agm006436722
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
123.04
ų
晶胞参数 a
9.8518
Å
晶胞参数 b
9.8518
Å
晶胞参数 c
9.8518
Å
α 角
159.11
°
β 角
158.83
°
γ 角
29.91
°

组成

元素组成(原子分数)
组成信息
化学式
YH7(RuAu)2
Y
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1697
eV/atom
形成能
-0.1547
eV/atom
校正后总能量
-56.1043
eV
原始总能量
-56.1043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
3.1696
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

H6Au YH5Ru Au Ru

计算时间

2024-02-29 14:12:43.889791

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: agm006436722).

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 agm006436722
data_agm006436722
_cell_length_a     9.85176
_cell_length_b     9.85176
_cell_length_c     9.85176
_cell_angle_alpha  159.11487
_cell_angle_beta   158.82900
_cell_angle_gamma  29.91069
_cell_volume       123.03514
_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
  Y1 Y 0.50013 0.50000 0.00013 1.00000
  H1 H 0.58013 0.08022 0.49991 1.00000
  H2 H 0.81276 0.81309 0.99967 1.00000
  H3 H 0.91228 0.41246 0.49982 1.00000
  H4 H 0.41969 0.91978 0.49991 1.00000
  H5 H 0.18658 0.18691 0.99967 1.00000
  H6 H 0.08737 0.58754 0.49982 1.00000
  H7 H 0.00163 0.00000 0.00163 1.00000
  Ru1 Ru 0.09199 0.09218 0.99981 1.00000
  Ru2 Ru 0.90763 0.90782 0.99981 1.00000
  Au1 Au 0.71011 0.21037 0.49974 1.00000
  Au2 Au 0.28937 0.78963 0.49974 1.00000
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