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RbHIrPdSeS

Alexandria ALEX

Alex-ID: agm006367458 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
RbHIrPdSeS
Alex-ID
agm006367458
元素数
6
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
139.28
ų
晶胞参数 a
4.2740
Å
晶胞参数 b
5.1256
Å
晶胞参数 c
6.8693
Å
α 角
112.25
°
β 角
90.06
°
γ 角
90.04
°

组成

元素组成（原子分数）
组成信息
化学式
RbHIrPdSeS
Rb
1.00 · 16.7%
H
1.00 · 16.7%
Ir
1.00 · 16.7%
Pd
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
0.2313
eV/atom
形成能
-0.4266
eV/atom
校正后总能量
-28.4387
eV
原始总能量
-27.7753
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
2.0738
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDEF_559_spg1

分解产物

H3IrS3 Rb2Pd3S4 RbHS HPd Rb2Pd3Se4 Ir

计算时间

2024-02-25 13:21:30

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: agm006367458).

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 agm006367458
data_agm006367458
_cell_length_a     4.27396
_cell_length_b     5.12563
_cell_length_c     6.86934
_cell_angle_alpha  112.25322
_cell_angle_beta   90.05831
_cell_angle_gamma  90.03589
_cell_volume       139.27633
_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 0.53346 0.75593 0.22472 1.00000
  H1 H 0.03310 0.56120 0.42076 1.00000
  Ir1 Ir 0.03318 0.65428 0.67263 1.00000
  Pd1 Pd 0.53362 0.03981 0.80240 1.00000
  Se1 Se 0.53303 0.43275 0.66751 1.00000
  S1 S 0.03389 0.07314 0.95692 1.00000
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