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RbPa2PdS5

Alexandria ALEX

Alex-ID: agm005176573 · Space group: I4/mcm (#140)

Basic Information

Formula
RbPa2PdS5
Alex-ID
agm005176573
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
412.09
ų
Cell a
7.6611
Å
Cell b
7.6611
Å
Cell c
8.8681
Å
α angle
115.59
°
β angle
115.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa2PdS5
Rb
2.00 · 11.1%
Pa
4.00 · 22.2%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-1.7643
eV/atom
Corrected total energy
-123.3467
eV
Raw total energy
-116.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
2.4233
Total magnetisation
1.8680
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbPaPdS3 PaS2

Computed at

2023-01-19 13:53:26.414990

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: agm005176573).

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 agm005176573
data_agm005176573
_cell_length_a     7.66114
_cell_length_b     7.66114
_cell_length_c     8.86807
_cell_angle_alpha  115.59144
_cell_angle_beta   115.59144
_cell_angle_gamma  90.00000
_cell_volume       412.09148
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.16003 0.33997 0.00000 1.00000
  Pa2 Pa 0.66003 0.16003 1.00000 1.00000
  Pa3 Pa 0.33997 0.83997 0.00000 1.00000
  Pa4 Pa 0.83997 0.66003 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  S1 S 0.97277 0.47277 0.23562 1.00000
  S2 S 0.73715 0.23715 0.76438 1.00000
  S3 S 0.02723 0.52723 0.76438 1.00000
  S4 S 0.23715 0.02723 0.76438 1.00000
  S5 S 0.52723 0.73715 0.76438 1.00000
  S6 S 0.76285 0.97277 0.23562 1.00000
  S7 S 0.47277 0.26285 0.23562 1.00000
  S8 S 0.26285 0.76285 0.23562 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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