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Rb2H5Au2

Alexandria ALEX

Alex-ID: agm007131652 · 空间群: Imma (#74)

基础信息

化学式
Rb2H5Au2
Alex-ID
agm007131652
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
287.40
ų
晶胞参数 a
10.3257
Å
晶胞参数 b
10.3257
Å
晶胞参数 c
10.3257
Å
α 角
148.89
°
β 角
149.56
°
γ 角
44.09
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2H5Au2
Rb
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-0.1602
eV/atom
校正后总能量
-52.2601
eV
原始总能量
-52.2601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1970
eV
费米能级态密度
3.3124
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_237_spg46

分解产物

RbH4Au RbH2Au

计算时间

2024-01-27 20:58:23.738815

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: agm007131652).

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 agm007131652
data_agm007131652
_cell_length_a     10.32569
_cell_length_b     10.32569
_cell_length_c     10.32569
_cell_angle_alpha  148.88884
_cell_angle_beta   149.55644
_cell_angle_gamma  44.08610
_cell_volume       287.40096
_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 0.12536 0.62369 0.50167 1.00000
  Rb2 Rb 0.87464 0.37631 0.49833 1.00000
  Rb3 Rb 0.62202 0.12369 0.49833 1.00000
  Rb4 Rb 0.37798 0.87631 0.50167 1.00000
  H1 H 0.75054 0.75054 0.50000 1.00000
  H2 H 0.24946 0.74946 0.00000 1.00000
  H3 H 0.75054 0.25054 0.00000 1.00000
  H4 H 0.24946 0.24946 0.50000 1.00000
  H5 H 0.15931 0.16276 0.99655 1.00000
  H6 H 0.84069 0.83724 0.00345 1.00000
  H7 H 0.66622 0.66276 0.00345 1.00000
  H8 H 0.33378 0.33724 0.99655 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.26743 0.25000 0.01743 1.00000
  Au4 Au 0.73257 0.75000 0.98257 1.00000
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