Navigation

HEAS Data Platform · Materials Science Database

Hg3Pd3Pt

Alexandria ALEX

Alex-ID: agm005990314 · Space group: Cmmm (#65)

Basic Information

Formula
Hg3Pd3Pt
Alex-ID
agm005990314
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
264.67
ų
Cell a
6.6254
Å
Cell b
6.6254
Å
Cell c
6.0297
Å
α angle
89.99
°
β angle
89.99
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Pd3Pt
Hg
6.00 · 42.9%
Pd
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-45.9077
eV
Raw total energy
-45.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.7667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

HgPd Pt

Computed at

2023-08-06 12:30:45.401870

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: agm005990314).

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 agm005990314
data_agm005990314
_cell_length_a     6.62542
_cell_length_b     6.62542
_cell_length_c     6.02968
_cell_angle_alpha  89.98742
_cell_angle_beta   89.98742
_cell_angle_gamma  89.49216
_cell_volume       264.66913
_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 0.26093 0.26093 0.50003 1.00000
  Hg2 Hg 0.25376 0.74624 0.50000 1.00000
  Hg3 Hg 0.74624 0.25376 0.50000 1.00000
  Hg4 Hg 0.31688 0.68312 1.00000 1.00000
  Hg5 Hg 0.68312 0.31688 0.00000 1.00000
  Hg6 Hg 0.73907 0.73907 0.49997 1.00000
  Pd1 Pd 0.99993 0.99993 0.76877 1.00000
  Pd2 Pd 0.49987 0.00002 0.24324 1.00000
  Pd3 Pd 0.00002 0.49987 0.24324 1.00000
  Pd4 Pd 0.50013 0.99998 0.75676 1.00000
  Pd5 Pd 0.99998 0.50013 0.75676 1.00000
  Pd6 Pd 0.00007 0.00007 0.23123 1.00000
  Pt1 Pt 0.25585 0.25585 0.99975 1.00000
  Pt2 Pt 0.74415 0.74415 0.00025 1.00000
Get direct link