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Hg3Pt4

Alexandria ALEX

Alex-ID: agm005488227 · Space group: P6/mmm (#191)

Basic Information

Formula
Hg3Pt4
Alex-ID
agm005488227
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
132.80
ų
Cell a
5.4766
Å
Cell b
5.4766
Å
Cell c
5.1126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Pt4
Hg
3.00 · 42.9%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6035
eV/atom
Formation energy
0.5777
eV/atom
Corrected total energy
-21.3908
eV
Raw total energy
-21.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.2277
Total magnetisation
0.0123
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Hg4Pt Pt

Computed at

2023-03-18 00:59:39.442943

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: agm005488227).

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 agm005488227
data_agm005488227
_cell_length_a     5.47660
_cell_length_b     5.47660
_cell_length_c     5.11258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.79849
_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 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.25554 1.00000
  Pt2 Pt 0.00000 0.00000 0.74446 1.00000
  Pt3 Pt 0.66667 0.33333 0.50000 1.00000
  Pt4 Pt 0.33333 0.66667 0.50000 1.00000
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