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Rb6Pd2S

Alexandria ALEX

Alex-ID: agm097905620 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb6Pd2S
Alex-ID
agm097905620
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
491.60
ų
Cell a
6.3001
Å
Cell b
6.3001
Å
Cell c
12.3856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Pd2S
Rb
6.00 · 66.7%
Pd
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-21.9948
eV
Raw total energy
-21.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.6423
Total magnetisation
0.3089
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

Rb2Pd3 Rb2S Rb

Computed at

2025-04-07 07:11:37

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097905620).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097905620
data_agm097905620
_cell_length_a     6.30012
_cell_length_b     6.30012
_cell_length_c     12.38558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.60312
_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 0.50000 0.50000 0.74684 1.00000
  Rb2 Rb 0.50000 0.50000 0.25316 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Rb6 Rb 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.60819 1.00000
  Pd2 Pd 0.00000 0.00000 0.39181 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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