Navigation

HEAS Data Platform · Materials Science Database

Hg2Pt

Alexandria ALEX

Alex-ID: agm005510053 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hg2Pt
Alex-ID
agm005510053
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
274.75
ų
Cell a
5.5588
Å
Cell b
5.5588
Å
Cell c
10.2666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pt
Hg
8.00 · 66.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5811
eV/atom
Formation energy
0.5411
eV/atom
Corrected total energy
-20.7466
eV
Raw total energy
-20.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.9363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1945_spg194

Decomposition

Hg4Pt Pt

Computed at

2023-04-25 18:41:41

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: agm005510053).

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 agm005510053
data_agm005510053
_cell_length_a     5.55880
_cell_length_b     5.55880
_cell_length_c     10.26664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99739
_cell_volume       274.74644
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.16655 0.33287 0.75000 1.00000
  Hg4 Hg 0.16651 0.83349 0.75000 1.00000
  Hg5 Hg 0.33287 0.16655 0.25000 1.00000
  Hg6 Hg 0.66713 0.83345 0.75000 1.00000
  Hg7 Hg 0.83349 0.16651 0.25000 1.00000
  Hg8 Hg 0.83345 0.66713 0.25000 1.00000
  Pt1 Pt 0.33343 0.66657 0.97846 1.00000
  Pt2 Pt 0.33343 0.66657 0.52154 1.00000
  Pt3 Pt 0.66657 0.33343 0.47846 1.00000
  Pt4 Pt 0.66657 0.33343 0.02154 1.00000
Get direct link