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RbPdS4

Alexandria ALEX

Alex-ID: agm005797752 · Space group: I4_1/a (#88)

Basic Information

Formula
RbPdS4
Alex-ID
agm005797752
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
363.04
ų
Cell a
8.1981
Å
Cell b
8.1981
Å
Cell c
7.9236
Å
α angle
58.85
°
β angle
58.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPdS4
Rb
2.00 · 16.7%
Pd
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
-0.5784
eV/atom
Corrected total energy
-52.2815
eV
Raw total energy
-46.9739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1173_spg141

Decomposition

Rb2PdS4 Rb2S5 PdS2

Computed at

2023-07-31 10:57:01.609703

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: agm005797752).

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 agm005797752
data_agm005797752
_cell_length_a     8.19808
_cell_length_b     8.19807
_cell_length_c     7.92359
_cell_angle_alpha  58.84739
_cell_angle_beta   58.84736
_cell_angle_gamma  90.00015
_cell_volume       363.04457
_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 0.12500 0.37500 0.25000 1.00000
  Rb2 Rb 0.87500 0.62500 0.75000 1.00000
  Pd1 Pd 0.62500 0.87500 0.25000 1.00000
  Pd2 Pd 0.37500 0.12500 0.75000 1.00000
  S1 S 0.38194 0.79828 0.64349 1.00000
  S2 S 0.47457 0.55823 0.64349 1.00000
  S3 S 0.05823 0.88194 0.14349 1.00000
  S4 S 0.29828 0.97457 0.14349 1.00000
  S5 S 0.61806 0.20172 0.35651 1.00000
  S6 S 0.52543 0.44177 0.35651 1.00000
  S7 S 0.94177 0.11806 0.85651 1.00000
  S8 S 0.70172 0.02543 0.85651 1.00000
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