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Hg2PtAu8

Alexandria ALEX

Alex-ID: agm003518367 · Space group: C2/m (#12)

Basic Information

Formula
Hg2PtAu8
Alex-ID
agm003518367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.88
ų
Cell a
5.8209
Å
Cell b
8.5622
Å
Cell c
7.8279
Å
α angle
56.85
°
β angle
65.96
°
γ angle
41.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PtAu8
Hg
2.00 · 18.2%
Pt
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-31.6808
eV
Raw total energy
-31.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.1002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_450_spg12

Decomposition

PtAu6 Hg4Pt Au

Computed at

2022-03-17 07:40:24.027417

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: agm003518367).

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 agm003518367
data_agm003518367
_cell_length_a     5.82095
_cell_length_b     8.56218
_cell_length_c     7.82791
_cell_angle_alpha  56.84537
_cell_angle_beta   65.95553
_cell_angle_gamma  41.84015
_cell_volume       217.87798
_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 0.30298 0.39404 1.00000
  Hg2 Hg 1.00000 0.69702 0.60596 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.90843 0.10165 0.21787 1.00000
  Au2 Au 0.90843 0.31952 0.78213 1.00000
  Au3 Au 0.33394 0.39403 0.00000 1.00000
  Au4 Au 0.50000 0.78213 0.43575 1.00000
  Au5 Au 0.50000 0.21787 0.56425 1.00000
  Au6 Au 0.66606 0.60597 1.00000 1.00000
  Au7 Au 0.09157 0.68048 0.21787 1.00000
  Au8 Au 0.09157 0.89835 0.78213 1.00000
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