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Pd(AuS3)2

Alexandria ALEX

Alex-ID: agm005669728 · Space group: C2/m (#12)

Basic Information

Formula
Pd(AuS3)2
Alex-ID
agm005669728
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.50
ų
Cell a
5.9069
Å
Cell b
6.3475
Å
Cell c
6.3475
Å
α angle
91.77
°
β angle
110.83
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(AuS3)2
Pd
1.00 · 11.1%
Au
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-38.9159
eV
Raw total energy
-34.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
4.5468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2932_spg12

Decomposition

PdS2 AuS AuS13

Computed at

2023-07-09 16:41:46.426590

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: agm005669728).

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 agm005669728
data_agm005669728
_cell_length_a     5.90688
_cell_length_b     6.34754
_cell_length_c     6.34753
_cell_angle_alpha  91.76588
_cell_angle_beta   110.83085
_cell_angle_gamma  110.83072
_cell_volume       204.50183
_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
  Pd1 Pd 0.00000 0.99999 0.99999 1.00000
  Au1 Au 0.50000 0.33770 0.66225 1.00000
  Au2 Au 0.50000 0.66232 0.33771 1.00000
  S1 S 0.86567 0.98533 0.57649 1.00000
  S2 S 0.86565 0.57648 0.98526 1.00000
  S3 S 0.81567 0.40997 0.40992 1.00000
  S4 S 0.13433 0.42351 0.01474 1.00000
  S5 S 0.13433 0.01466 0.42351 1.00000
  S6 S 0.18434 0.59002 0.59008 1.00000
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