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HgPdS2

Alexandria ALEX

Alex-ID: agm005669761 · Space group: C2/c (#15)

Basic Information

Formula
HgPdS2
Alex-ID
agm005669761
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.80
ų
Cell a
5.8277
Å
Cell b
7.0266
Å
Cell c
6.8154
Å
α angle
104.03
°
β angle
115.31
°
γ angle
55.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPdS2
Hg
2.00 · 25.0%
Pd
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.5480
eV/atom
Corrected total energy
-32.0013
eV
Raw total energy
-29.3475
eV

Electronic Structure

Indirect band gap
1.1016
eV
Direct band gap
1.3920
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7732_spg15

Decomposition

PdS HgS

Computed at

2023-07-13 14:59:52.375472

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: agm005669761).

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 agm005669761
data_agm005669761
_cell_length_a     5.82771
_cell_length_b     7.02657
_cell_length_c     6.81536
_cell_angle_alpha  104.03065
_cell_angle_beta   115.31171
_cell_angle_gamma  55.45469
_cell_volume       207.80393
_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 0.63638 0.75000 0.27276 1.00000
  Hg2 Hg 0.36362 0.25000 0.72724 1.00000
  Pd1 Pd 0.99954 0.25000 0.99908 1.00000
  Pd2 Pd 0.00046 0.75000 0.00092 1.00000
  S1 S 0.12763 0.49873 0.25703 1.00000
  S2 S 0.87237 0.50127 0.74297 1.00000
  S3 S 0.12939 0.00127 0.25703 1.00000
  S4 S 0.87061 0.99873 0.74297 1.00000
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