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Rb10P4PdS16

Alexandria ALEX

Alex-ID: agm021019690 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
Rb10P4PdS16
Alex-ID
agm021019690
Elements
4
Sites
62
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
1,921.12
ų
Cell a
13.2711
Å
Cell b
13.2711
Å
Cell c
10.9079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb10P4PdS16
Rb
20.00 · 32.3%
P
8.00 · 12.9%
Pd
2.00 · 3.2%
S
32.00 · 51.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2784
eV/atom
Corrected total energy
-284.3539
eV
Raw total energy
-263.1232
eV

Electronic Structure

Indirect band gap
1.5170
eV
Direct band gap
1.5170
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D16_1_spg131

Decomposition

Rb10P4PdS16

Computed at

2024-12-20 08:59:57

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: agm021019690).

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 agm021019690
data_agm021019690
_cell_length_a     13.27112
_cell_length_b     13.27112
_cell_length_c     10.90788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1921.12488
_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 0.14580 0.00000 0.50000 1.00000
  Rb2 Rb 0.85420 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.14580 0.00000 1.00000
  Rb4 Rb 0.00000 0.85420 0.00000 1.00000
  Rb5 Rb 0.00000 0.50000 0.69437 1.00000
  Rb6 Rb 0.00000 0.50000 0.30563 1.00000
  Rb7 Rb 0.50000 0.00000 0.80563 1.00000
  Rb8 Rb 0.50000 0.00000 0.19437 1.00000
  Rb9 Rb 0.24175 0.24175 0.75000 1.00000
  Rb10 Rb 0.75825 0.75825 0.75000 1.00000
  Rb11 Rb 0.75825 0.24175 0.25000 1.00000
  Rb12 Rb 0.24175 0.75825 0.25000 1.00000
  Rb13 Rb 0.75825 0.24175 0.75000 1.00000
  Rb14 Rb 0.24175 0.75825 0.75000 1.00000
  Rb15 Rb 0.75825 0.75825 0.25000 1.00000
  Rb16 Rb 0.24175 0.24175 0.25000 1.00000
  Rb17 Rb 0.34203 0.50000 0.50000 1.00000
  Rb18 Rb 0.65797 0.50000 0.50000 1.00000
  Rb19 Rb 0.50000 0.34203 0.00000 1.00000
  Rb20 Rb 0.50000 0.65797 0.00000 1.00000
  P1 P 0.50000 0.24004 0.50000 1.00000
  P2 P 0.50000 0.75996 0.50000 1.00000
  P3 P 0.75996 0.50000 0.00000 1.00000
  P4 P 0.24004 0.50000 0.00000 1.00000
  P5 P 0.00000 0.25956 0.50000 1.00000
  P6 P 0.00000 0.74044 0.50000 1.00000
  P7 P 0.74044 0.00000 0.00000 1.00000
  P8 P 0.25956 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  S1 S 0.38269 0.13267 0.50000 1.00000
  S2 S 0.61731 0.86733 0.50000 1.00000
  S3 S 0.61731 0.13267 0.50000 1.00000
  S4 S 0.38269 0.86733 0.50000 1.00000
  S5 S 0.86733 0.38269 0.00000 1.00000
  S6 S 0.13267 0.61731 0.00000 1.00000
  S7 S 0.86733 0.61731 0.00000 1.00000
  S8 S 0.13267 0.38269 0.00000 1.00000
  S9 S 0.50000 0.32536 0.65303 1.00000
  S10 S 0.50000 0.67464 0.65303 1.00000
  S11 S 0.50000 0.32536 0.34697 1.00000
  S12 S 0.50000 0.67464 0.34697 1.00000
  S13 S 0.67464 0.50000 0.84697 1.00000
  S14 S 0.32536 0.50000 0.84697 1.00000
  S15 S 0.67464 0.50000 0.15303 1.00000
  S16 S 0.32536 0.50000 0.15303 1.00000
  S17 S 0.12786 0.34950 0.50000 1.00000
  S18 S 0.87214 0.65050 0.50000 1.00000
  S19 S 0.87214 0.34950 0.50000 1.00000
  S20 S 0.12786 0.65050 0.50000 1.00000
  S21 S 0.65050 0.12786 0.00000 1.00000
  S22 S 0.34950 0.87214 0.00000 1.00000
  S23 S 0.65050 0.87214 0.00000 1.00000
  S24 S 0.34950 0.12786 0.00000 1.00000
  S25 S 0.00000 0.17163 0.65471 1.00000
  S26 S 0.00000 0.82837 0.65471 1.00000
  S27 S 0.00000 0.17163 0.34529 1.00000
  S28 S 0.00000 0.82837 0.34529 1.00000
  S29 S 0.82837 0.00000 0.84529 1.00000
  S30 S 0.17163 0.00000 0.84529 1.00000
  S31 S 0.82837 0.00000 0.15471 1.00000
  S32 S 0.17163 0.00000 0.15471 1.00000
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