导航

HEAS Data Platform · 材料科学计算数据库

Cu3H8PdAu2

Alexandria ALEX

Alex-ID: agm006833554 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Cu3H8PdAu2
Alex-ID
agm006833554
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
136.07
ų
晶胞参数 a
6.4488
Å
晶胞参数 b
6.4488
Å
晶胞参数 c
6.9231
Å
α 角
46.35
°
β 角
133.65
°
γ 角
134.56
°

组成

元素组成（原子分数）
组成信息
化学式
Cu3H8PdAu2
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Pd
1.00 · 7.1%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2138
eV/atom
形成能
0.1621
eV/atom
校正后总能量
-47.8756
eV
原始总能量
-47.8756
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
1.7990
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_186_spg160

分解产物

CuH4 Cu2Au5 H4Pd Cu

计算时间

2025-04-29 18:29:07

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: agm006833554).

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 agm006833554
data_agm006833554
_cell_length_a     6.44875
_cell_length_b     6.44875
_cell_length_c     6.92312
_cell_angle_alpha  46.34910
_cell_angle_beta   133.65090
_cell_angle_gamma  134.56454
_cell_volume       136.06619
_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
  Cu1 Cu 0.04347 0.45233 0.99481 1.00000
  Cu2 Cu 0.54767 0.95653 0.99481 1.00000
  Cu3 Cu 0.49812 0.50188 0.95593 1.00000
  H1 H 0.31081 0.68919 0.84102 1.00000
  H2 H 0.71490 0.28510 0.22905 1.00000
  H3 H 0.27397 0.72603 0.13481 1.00000
  H4 H 0.35787 0.19213 0.28429 1.00000
  H5 H 0.80787 0.64213 0.28429 1.00000
  H6 H 0.16893 0.31770 0.69184 1.00000
  H7 H 0.68230 0.83107 0.69184 1.00000
  H8 H 0.80976 0.19024 0.85277 1.00000
  Pd1 Pd 0.75778 0.24222 0.52299 1.00000
  Au1 Au 0.07617 0.92383 0.46125 1.00000
  Au2 Au 0.46194 0.53806 0.53727 1.00000
获取直接链接