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HgPtS2

Alexandria ALEX

Alex-ID: agm003138481 · Space group: Pna2_1 (#33)

Basic Information

Formula
HgPtS2
Alex-ID
agm003138481
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
383.11
ų
Cell a
6.9037
Å
Cell b
8.2372
Å
Cell c
6.7369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPtS2
S
8.00 · 50.0%
Hg
4.00 · 25.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-63.8307
eV
Raw total energy
-58.5231
eV

Electronic Structure

Indirect band gap
0.0250
eV
Direct band gap
0.0806
eV
DOS at Fermi level
0.4280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

HgPt2S3 HgS

Computed at

2015-10-29 11:25:07

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: agm003138481).

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 agm003138481
data_agm003138481
_cell_length_a     6.90372
_cell_length_b     8.23719
_cell_length_c     6.73687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.10688
_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
  S1 S 0.39445 0.85441 0.09599 1.00000
  S2 S 0.60555 0.14559 0.59599 1.00000
  S3 S 0.10555 0.35441 0.59599 1.00000
  S4 S 0.89445 0.64559 0.09599 1.00000
  S5 S 0.06281 0.90408 0.65657 1.00000
  S6 S 0.93719 0.09592 0.15657 1.00000
  S7 S 0.43719 0.40408 0.15657 1.00000
  S8 S 0.56281 0.59592 0.65657 1.00000
  Hg1 Hg 0.08167 0.36805 0.99569 1.00000
  Hg2 Hg 0.91833 0.63195 0.49569 1.00000
  Hg3 Hg 0.41833 0.86805 0.49569 1.00000
  Hg4 Hg 0.58167 0.13195 0.99569 1.00000
  Pt1 Pt 0.07387 0.87153 0.00154 1.00000
  Pt2 Pt 0.92613 0.12847 0.50154 1.00000
  Pt3 Pt 0.42613 0.37153 0.50154 1.00000
  Pt4 Pt 0.57387 0.62847 0.00154 1.00000
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