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PaHg2PtO6

Alexandria ALEX

Alex-ID: agm004947892 · Space group: R-3 (#148)

Basic Information

Formula
PaHg2PtO6
Alex-ID
agm004947892
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
140.20
ų
Cell a
5.7974
Å
Cell b
5.7973
Å
Cell c
5.8658
Å
α angle
60.38
°
β angle
60.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg2PtO6
Pa
1.00 · 10.0%
Hg
2.00 · 20.0%
Pt
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-1.7597
eV/atom
Corrected total energy
-63.6551
eV
Raw total energy
-59.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Hg(PtO2)3 HgO Pa2HgO6 Hg

Computed at

2022-07-31 01:45:06.887720

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: agm004947892).

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 agm004947892
data_agm004947892
_cell_length_a     5.79745
_cell_length_b     5.79725
_cell_length_c     5.86584
_cell_angle_alpha  60.38009
_cell_angle_beta   60.38061
_cell_angle_gamma  60.00047
_cell_volume       140.20019
_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
  Pa1 Pa 0.81617 0.81617 0.55150 1.00000
  Hg1 Hg 0.56840 0.56832 0.29496 1.00000
  Hg2 Hg 0.06388 0.06395 0.80821 1.00000
  Pt1 Pt 0.31616 0.31616 0.05150 1.00000
  O1 O 0.55528 0.14671 0.29041 1.00000
  O2 O 0.14700 0.00733 0.29073 1.00000
  O3 O 0.00764 0.55464 0.29105 1.00000
  O4 O 0.48529 0.62504 0.81228 1.00000
  O5 O 0.62474 0.07769 0.81195 1.00000
  O6 O 0.07704 0.48558 0.81260 1.00000
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