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Rb2H7Pd

Alexandria ALEX

Alex-ID: agm006201660 · 空间群: R-3m (#166)

基础信息

化学式
Rb2H7Pd
Alex-ID
agm006201660
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
240.92
ų
晶胞参数 a
5.7824
Å
晶胞参数 b
5.7820
Å
晶胞参数 c
8.9570
Å
α 角
108.64
°
β 角
71.26
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2H7Pd
H
7.00 · 70.0%
Pd
1.00 · 10.0%
Rb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2628
eV/atom
形成能
-0.0165
eV/atom
校正后总能量
-29.9715
eV
原始总能量
-29.9715
eV

电子结构

间接带隙
2.0236
eV
直接带隙
2.2412
eV
费米能级态密度
0.0000
总磁矩
1.0064
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

RbH9 Rb2H6Pd H4Pd

计算时间

2023-12-01 22:13:18

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: agm006201660).

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 agm006201660
data_agm006201660
_cell_length_a     5.78241
_cell_length_b     5.78197
_cell_length_c     8.95698
_cell_angle_alpha  108.64161
_cell_angle_beta   71.25801
_cell_angle_gamma  120.00687
_cell_volume       240.91761
_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
  H1 H 0.06738 0.66009 0.11328 1.00000
  H2 H 0.87907 0.05148 0.88033 1.00000
  H3 H 0.27813 0.45056 0.88032 1.00000
  H4 H 0.06737 0.26109 0.11333 1.00000
  H5 H 0.47320 0.85503 0.49685 1.00000
  H6 H 0.66841 0.26112 0.11330 1.00000
  H7 H 0.87912 0.45052 0.88029 1.00000
  Pd1 Pd 0.97327 0.35580 0.99678 1.00000
  Rb1 Rb 0.35634 0.97353 0.84762 1.00000
  Rb2 Rb 0.59012 0.73816 0.14607 1.00000
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