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Hg2Pt(AuO2)3

Alexandria ALEX

Alex-ID: agm018360980 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Pt(AuO2)3
Alex-ID
agm018360980
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.79
ų
Cell a
6.1046
Å
Cell b
6.1046
Å
Cell c
6.5036
Å
α angle
80.67
°
β angle
99.33
°
γ angle
58.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pt(AuO2)3
Hg
2.00 · 16.7%
Pt
1.00 · 8.3%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-53.0533
eV
Raw total energy
-48.8395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4111
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

HgO Hg2Pt2O7 Hg(AuO2)2 Au

Computed at

2025-02-06 06:11:02

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: agm018360980).

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 agm018360980
data_agm018360980
_cell_length_a     6.10461
_cell_length_b     6.10461
_cell_length_c     6.50359
_cell_angle_alpha  80.67499
_cell_angle_beta   99.32501
_cell_angle_gamma  58.43191
_cell_volume       194.78874
_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 0.66854 0.66854 0.00000 1.00000
  Hg2 Hg 0.33146 0.33146 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.86625 0.86625 0.50000 1.00000
  Au2 Au 0.13375 0.13375 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.77433 0.94031 0.17003 1.00000
  O2 O 0.64804 0.35196 0.82942 1.00000
  O3 O 0.22567 0.05969 0.82997 1.00000
  O4 O 0.05969 0.22567 0.17003 1.00000
  O5 O 0.35196 0.64804 0.17058 1.00000
  O6 O 0.94031 0.77433 0.82997 1.00000
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