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Ac2Hg2PtO6

Alexandria ALEX

Alex-ID: agm004580673 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Hg2PtO6
Alex-ID
agm004580673
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.30
ų
Cell a
6.4062
Å
Cell b
6.4062
Å
Cell c
6.5389
Å
α angle
91.76
°
β angle
91.76
°
γ angle
123.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Hg2PtO6
Ac
2.00 · 18.2%
Hg
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3083
eV/atom
Formation energy
-1.8650
eV/atom
Corrected total energy
-65.2912
eV
Raw total energy
-61.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_365_spg12

Decomposition

Ac2HgO4 Ac2(HgO2)3 Ac4Pt6O19 Hg

Computed at

2022-06-24 18:57:20.116162

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: agm004580673).

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 agm004580673
data_agm004580673
_cell_length_a     6.40625
_cell_length_b     6.40625
_cell_length_c     6.53891
_cell_angle_alpha  91.76483
_cell_angle_beta   91.76483
_cell_angle_gamma  123.50039
_cell_volume       223.30378
_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
  Ac1 Ac 0.33939 0.66061 0.50000 1.00000
  Ac2 Ac 0.66061 0.33939 0.50000 1.00000
  Hg1 Hg 0.82427 0.17573 0.00000 1.00000
  Hg2 Hg 0.17573 0.82427 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.72007 0.72007 0.66120 1.00000
  O2 O 0.00272 0.28054 0.66899 1.00000
  O3 O 0.27993 0.27993 0.33880 1.00000
  O4 O 0.28054 0.00272 0.66899 1.00000
  O5 O 0.99728 0.71946 0.33101 1.00000
  O6 O 0.71946 0.99728 0.33101 1.00000
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