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Pa5(PdS6)2

Alexandria ALEX

Alex-ID: agm003370223 · Space group: C2/m (#12)

Basic Information

Formula
Pa5(PdS6)2
Alex-ID
agm003370223
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.79
ų
Cell a
6.8001
Å
Cell b
8.2704
Å
Cell c
8.6724
Å
α angle
105.21
°
β angle
90.00
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(PdS6)2
Pa
5.00 · 26.3%
Pd
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-1.7111
eV/atom
Corrected total energy
-139.9190
eV
Raw total energy
-131.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
12.5418
Total magnetisation
1.3258
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Pa6Pd3S14 PdS Pa2S5

Computed at

2022-02-08 11:04:36.399104

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: agm003370223).

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 agm003370223
data_agm003370223
_cell_length_a     6.80009
_cell_length_b     8.27036
_cell_length_c     8.67238
_cell_angle_alpha  105.21287
_cell_angle_beta   90.00000
_cell_angle_gamma  114.27471
_cell_volume       425.78689
_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
  Pa1 Pa 0.31616 0.63233 0.66475 1.00000
  Pa2 Pa 0.32131 0.64261 0.15145 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.67869 0.35739 0.84855 1.00000
  Pa5 Pa 0.68384 0.36767 0.33525 1.00000
  Pd1 Pd 0.72473 0.00000 0.00000 1.00000
  Pd2 Pd 0.27527 0.00000 0.00000 1.00000
  S1 S 0.99557 0.99113 0.21488 1.00000
  S2 S 0.08124 0.65969 0.91091 1.00000
  S3 S 0.57845 0.65969 0.91091 1.00000
  S4 S 0.08904 0.68198 0.42426 1.00000
  S5 S 0.59294 0.68198 0.42426 1.00000
  S6 S 0.49816 0.99632 0.74443 1.00000
  S7 S 0.50184 0.00368 0.25557 1.00000
  S8 S 0.91096 0.31802 0.57574 1.00000
  S9 S 0.40706 0.31802 0.57574 1.00000
  S10 S 0.91876 0.34031 0.08909 1.00000
  S11 S 0.42155 0.34031 0.08909 1.00000
  S12 S 0.00443 0.00887 0.78512 1.00000
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