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RbHPdRhSeS

Alexandria ALEX

Alex-ID: agm006366648 · 空间群: Pm (#6)

基础信息

化学式
RbHPdRhSeS
Alex-ID
agm006366648
元素数
6
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
136.86
ų
晶胞参数 a
4.3962
Å
晶胞参数 b
4.8262
Å
晶胞参数 c
6.8096
Å
α 角
108.69
°
β 角
90.08
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
RbHPdRhSeS
Rb
1.00 · 16.7%
H
1.00 · 16.7%
Pd
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1862
eV/atom
形成能
-0.4955
eV/atom
校正后总能量
-27.3427
eV
原始总能量
-26.6793
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
1.0979
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDEF_533_spg6

分解产物

RbHS Rh17S15 HPd Rb2Pd3Se4 H8Rh3 Rh

计算时间

2024-02-25 13:38:00

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: agm006366648).

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 agm006366648
data_agm006366648
_cell_length_a     4.39616
_cell_length_b     4.82620
_cell_length_c     6.80963
_cell_angle_alpha  108.69483
_cell_angle_beta   90.08095
_cell_angle_gamma  89.97989
_cell_volume       136.85547
_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 0.46749 0.53004 0.77254 1.00000
  H1 H 0.96714 0.15138 0.57878 1.00000
  Pd1 Pd 0.46615 0.21058 0.18871 1.00000
  Rh1 Rh 0.96650 0.97979 0.33678 1.00000
  Se1 Se 0.46654 0.77163 0.33187 1.00000
  S1 S 0.96589 0.12874 0.04637 1.00000
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