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Hg3Pd5S

Alexandria ALEX

Alex-ID: agm072456715 · Space group: P-1 (#2)

Basic Information

Formula
Hg3Pd5S
Alex-ID
agm072456715
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.80
ų
Cell a
5.1417
Å
Cell b
5.7484
Å
Cell c
6.3385
Å
α angle
105.39
°
β angle
90.43
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Pd5S
Hg
3.00 · 33.3%
Pd
5.00 · 55.6%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-32.3139
eV
Raw total energy
-31.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
5.6057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1099_spg8

Decomposition

HgPd Hg5Pd7 PdS

Computed at

2024-09-24 21:42:59.423693

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: agm072456715).

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 agm072456715
data_agm072456715
_cell_length_a     5.14166
_cell_length_b     5.74836
_cell_length_c     6.33855
_cell_angle_alpha  105.39214
_cell_angle_beta   90.42573
_cell_angle_gamma  112.36013
_cell_volume       165.80327
_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
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.64229 0.81752 0.92741 1.00000
  Hg3 Hg 0.35771 0.18248 0.07259 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.91519 0.29951 0.29008 1.00000
  Pd3 Pd 0.08481 0.70049 0.70992 1.00000
  Pd4 Pd 0.93422 0.80854 0.30098 1.00000
  Pd5 Pd 0.06578 0.19146 0.69902 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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