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Rb(Pd2S)4

Alexandria ALEX

Alex-ID: agm097939072 · 空间群: P1 (#1)

基础信息

化学式
Rb(Pd2S)4
Alex-ID
agm097939072
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
270.49
ų
晶胞参数 a
4.4348
Å
晶胞参数 b
7.4143
Å
晶胞参数 c
9.0712
Å
α 角
113.69
°
β 角
89.39
°
γ 角
82.96
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(Pd2S)4
Rb
1.00 · 7.7%
Pd
8.00 · 61.5%
S
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1036
eV/atom
形成能
-0.4781
eV/atom
校正后总能量
-65.2354
eV
原始总能量
-62.5816
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
7.5550
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1373_spg1

分解产物

Pd4S Pd3S Rb2Pd3S4

计算时间

2025-06-19 09:33:37

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: agm097939072).

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 agm097939072
data_agm097939072
_cell_length_a     4.43482
_cell_length_b     7.41425
_cell_length_c     9.07125
_cell_angle_alpha  113.68788
_cell_angle_beta   89.38927
_cell_angle_gamma  82.95897
_cell_volume       270.49089
_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 0.82389 0.86854 0.96383 1.00000
  Pd1 Pd 0.49689 0.98741 0.45107 1.00000
  Pd2 Pd 0.71478 0.37060 0.13290 1.00000
  Pd3 Pd 0.42013 0.40745 0.65603 1.00000
  Pd4 Pd 0.62372 0.65568 0.51180 1.00000
  Pd5 Pd 0.01364 0.29032 0.40349 1.00000
  Pd6 Pd 0.15402 0.61650 0.29642 1.00000
  Pd7 Pd 0.21561 0.38028 0.94967 1.00000
  Pd8 Pd 0.95849 0.16115 0.65146 1.00000
  S1 S 0.24016 0.25848 0.15740 1.00000
  S2 S 0.70708 0.41366 0.87611 1.00000
  S3 S 0.12893 0.63416 0.58049 1.00000
  S4 S 0.00265 0.95576 0.36932 1.00000
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