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Y2H6PtAu

Alexandria ALEX

Alex-ID: agm007409077 · 空间群: Cm (#8)

基础信息

化学式
Y2H6PtAu
Alex-ID
agm007409077
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
116.41
ų
晶胞参数 a
4.5862
Å
晶胞参数 b
3.9205
Å
晶胞参数 c
7.4410
Å
α 角
89.88
°
β 角
104.30
°
γ 角
115.29
°

组成

元素组成(原子分数)
组成信息
化学式
Y2H6PtAu
Y
2.00 · 20.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1320
eV/atom
形成能
-0.4983
eV/atom
校正后总能量
-46.7133
eV
原始总能量
-46.7132
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
3.4953
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_246_spg1

分解产物

YH3Pt YH3 YAu4 H6Au

计算时间

2024-03-16 00:50:25.097412

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: agm007409077).

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 agm007409077
data_agm007409077
_cell_length_a     4.58620
_cell_length_b     3.92050
_cell_length_c     7.44104
_cell_angle_alpha  89.87636
_cell_angle_beta   104.29848
_cell_angle_gamma  115.28615
_cell_volume       116.40667
_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 0.47233 0.33557 0.68094 1.00000
  Y2 Y 0.43651 0.81701 0.20910 1.00000
  H1 H 0.01368 0.10399 0.18183 1.00000
  H2 H 0.38758 0.79310 0.51644 1.00000
  H3 H 0.96168 0.58110 0.94016 1.00000
  H4 H 0.54064 0.86964 0.88490 1.00000
  H5 H 0.91205 0.06085 0.70579 1.00000
  H6 H 0.38935 0.29420 0.00395 1.00000
  Pt1 Pt 0.96499 0.08246 0.94320 1.00000
  Au1 Au 0.91620 0.55608 0.42974 1.00000
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