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Rb4PdS2

Alexandria ALEX

Alex-ID: agm096201684 · Space group: P1 (#1)

Basic Information

Formula
Rb4PdS2
Alex-ID
agm096201684
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.72
ų
Cell a
4.6708
Å
Cell b
5.8904
Å
Cell c
9.2360
Å
α angle
81.73
°
β angle
91.37
°
γ angle
94.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PdS2
Rb
4.00 · 57.1%
Pd
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.9346
eV/atom
Corrected total energy
-23.8604
eV
Raw total energy
-22.5335
eV

Electronic Structure

Indirect band gap
0.6276
eV
Direct band gap
1.4135
eV
DOS at Fermi level
0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_26_spg65

Decomposition

Rb2S Pd

Computed at

2025-04-11 13:07:35

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: agm096201684).

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 agm096201684
data_agm096201684
_cell_length_a     4.67078
_cell_length_b     5.89041
_cell_length_c     9.23603
_cell_angle_alpha  81.73470
_cell_angle_beta   91.37112
_cell_angle_gamma  94.35416
_cell_volume       250.72206
_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 0.79058 0.48154 0.16370 1.00000
  Rb2 Rb 0.84844 0.04476 0.67115 1.00000
  Rb3 Rb 0.31142 0.88838 0.35119 1.00000
  Rb4 Rb 0.30342 0.51023 0.78535 1.00000
  Pd1 Pd 0.47461 0.97910 0.98725 1.00000
  S1 S 0.98367 0.02932 0.02270 1.00000
  S2 S 0.78785 0.56668 0.51865 1.00000
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