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HgPt2O

Alexandria ALEX

Alex-ID: agm002118366 · Space group: P1 (#1)

Basic Information

Formula
HgPt2O
Alex-ID
agm002118366
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.47
ų
Cell a
4.8130
Å
Cell b
5.6788
Å
Cell c
6.2292
Å
α angle
115.62
°
β angle
109.76
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPt2O
Hg
2.00 · 25.0%
Pt
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.1486
eV/atom
Corrected total energy
-36.1789
eV
Raw total energy
-34.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
5.7320
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_6252_spg1

Decomposition

Hg4Pt Hg(PtO2)3 Pt

Computed at

2021-11-12 18:03:16.703527

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: agm002118366).

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 agm002118366
data_agm002118366
_cell_length_a     4.81296
_cell_length_b     5.67884
_cell_length_c     6.22921
_cell_angle_alpha  115.61661
_cell_angle_beta   109.76089
_cell_angle_gamma  91.49986
_cell_volume       141.46991
_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 0.40925 0.77846 0.57631 1.00000
  Hg2 Hg 0.17350 0.91803 0.07076 1.00000
  Pt1 Pt 0.41706 0.29604 0.59764 1.00000
  Pt2 Pt 0.89613 0.04994 0.57659 1.00000
  Pt3 Pt 0.89785 0.51605 0.54729 1.00000
  Pt4 Pt 0.84726 0.51927 0.08619 1.00000
  O1 O 0.67458 0.83775 0.19487 1.00000
  O2 O 0.08522 0.25228 0.96440 1.00000
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