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Hg3(PtSe)2

Alexandria ALEX

Alex-ID: agm009784451 · Space group: R-3m (#166)

Basic Information

Formula
Hg3(PtSe)2
Alex-ID
agm009784451
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.49
ų
Cell a
3.8186
Å
Cell b
3.8138
Å
Cell c
13.5056
Å
α angle
90.13
°
β angle
82.05
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(PtSe)2
Hg
3.00 · 42.9%
Pt
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-20.3454
eV
Raw total energy
-20.3454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
1.8062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_569_spg12

Decomposition

Pt5Se4 Hg4Pt HgPt2Se3

Computed at

2024-04-06 15:02:07

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: agm009784451).

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 agm009784451
data_agm009784451
_cell_length_a     3.81859
_cell_length_b     3.81385
_cell_length_c     13.50559
_cell_angle_alpha  90.13240
_cell_angle_beta   82.05059
_cell_angle_gamma  60.21747
_cell_volume       168.49161
_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 0.00000 1.00000
  Hg2 Hg 0.22712 0.13761 0.41080 1.00000
  Hg3 Hg 0.77288 0.86239 0.58920 1.00000
  Pt1 Pt 0.91964 0.29042 0.87020 1.00000
  Pt2 Pt 0.08036 0.70958 0.12980 1.00000
  Se1 Se 0.68960 0.40473 0.21614 1.00000
  Se2 Se 0.31040 0.59527 0.78386 1.00000
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