导航

HEAS Data Platform · 材料科学计算数据库

Rb2H4PdAu

Alexandria ALEX

Alex-ID: agm004769780 · 空间群: Fddd (#70)

基础信息

化学式
Rb2H4PdAu
Alex-ID
agm004769780
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
334.54
ų
晶胞参数 a
5.3314
Å
晶胞参数 b
6.6004
Å
晶胞参数 c
10.7285
Å
α 角
84.24
°
β 角
75.61
°
γ 角
66.18
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2H4PdAu
Rb
4.00 · 25.0%
H
8.00 · 50.0%
Pd
2.00 · 12.5%
Au
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1329
eV/atom
形成能
-0.1955
eV/atom
校正后总能量
-49.8559
eV
原始总能量
-49.8559
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
4.2829
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_363_spg70

分解产物

RbH2Au RbH2Pd

计算时间

2022-07-14 08:53:24.085078

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: agm004769780).

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 agm004769780
data_agm004769780
_cell_length_a     5.33136
_cell_length_b     6.60044
_cell_length_c     10.72846
_cell_angle_alpha  84.24083
_cell_angle_beta   75.61311
_cell_angle_gamma  66.18004
_cell_volume       334.53871
_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
  Rb1 Rb 0.17222 1.00000 0.65555 1.00000
  Rb2 Rb 0.82778 0.00000 0.34445 1.00000
  Rb3 Rb 0.57778 0.50000 0.84445 1.00000
  Rb4 Rb 0.92222 0.50000 0.15555 1.00000
  H1 H 0.31024 0.83062 0.06875 1.00000
  H2 H 0.20960 0.16938 0.93125 1.00000
  H3 H 0.85915 0.83062 0.93125 1.00000
  H4 H 0.62101 0.16938 0.06875 1.00000
  H5 H 0.43976 0.66938 0.43125 1.00000
  H6 H 0.54040 0.33062 0.56875 1.00000
  H7 H 0.89085 0.66938 0.56875 1.00000
  H8 H 0.12899 0.33062 0.43125 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
获取直接链接