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Hg7Pt3

Alexandria ALEX

Alex-ID: agm007803580 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Hg7Pt3
Alex-ID
agm007803580
Elements
2
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
455.40
ų
Cell a
8.3947
Å
Cell b
8.3947
Å
Cell c
8.3947
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg7Pt3
Hg
14.00 · 70.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-39.6532
eV
Raw total energy
-39.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_24_spg229

Decomposition

Hg4Pt Pt

Computed at

2024-03-07 13:38:18.030572

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: agm007803580).

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 agm007803580
data_agm007803580
_cell_length_a     8.39472
_cell_length_b     8.39472
_cell_length_c     8.39472
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       455.40372
_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 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Hg3 Hg 0.50000 0.25000 0.75000 1.00000
  Hg4 Hg 0.50000 0.75000 0.25000 1.00000
  Hg5 Hg 0.75000 0.50000 0.25000 1.00000
  Hg6 Hg 0.25000 0.50000 0.75000 1.00000
  Hg7 Hg 0.68029 0.00000 0.00000 1.00000
  Hg8 Hg 0.00000 0.68029 0.00000 1.00000
  Hg9 Hg 0.68029 0.68029 0.68029 1.00000
  Hg10 Hg 0.00000 0.00000 0.31971 1.00000
  Hg11 Hg 0.00000 0.00000 0.68029 1.00000
  Hg12 Hg 0.31971 0.31971 0.31971 1.00000
  Hg13 Hg 0.00000 0.31971 0.00000 1.00000
  Hg14 Hg 0.31971 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.35111 0.35111 1.00000
  Pt2 Pt 0.00000 0.64889 0.64889 1.00000
  Pt3 Pt 0.64889 0.00000 0.64889 1.00000
  Pt4 Pt 0.35111 0.00000 0.35111 1.00000
  Pt5 Pt 0.64889 0.64889 0.00000 1.00000
  Pt6 Pt 0.35111 0.35111 0.00000 1.00000
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