H8PtO6

Alexandria ALEX

Alex-ID: agm005248915 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8PtO6

Alex-ID

agm005248915

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

235.26

Å³

Cell a

5.8726

Cell b

5.6472

Cell c

7.2866

α angle

91.03

β angle

87.27

γ angle

77.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H8PtO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0691

eV/atom

Formation energy

-1.2192

eV/atom

Corrected total energy

-160.0850

Raw total energy

-151.6575

Electronic Structure

Indirect band gap

1.6246

Direct band gap

1.7091

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C8_317_spg1

Decomposition

PtO2 H2O

Computed at

2023-05-14 03:41:48.168480

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: agm005248915).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005248915
data_agm005248915
_cell_length_a     5.87256
_cell_length_b     5.64721
_cell_length_c     7.28663
_cell_angle_alpha  91.02931
_cell_angle_beta   87.26605
_cell_angle_gamma  77.18466
_cell_volume       235.26200
_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
  H1 H 0.04901 0.21892 0.20592 1.00000
  H2 H 0.72187 0.13434 0.26330 1.00000
  H3 H 0.85049 0.60083 0.85396 1.00000
  H4 H 0.13391 0.48384 0.83775 1.00000
  H5 H 0.25689 0.87262 0.75963 1.00000
  H6 H 0.46283 0.47546 0.00127 1.00000
  H7 H 0.21129 0.41542 0.10951 1.00000
  H8 H 0.57880 0.75106 0.58925 1.00000
  H9 H 0.65838 0.82666 0.38706 1.00000
  H10 H 0.73841 0.59573 0.10930 1.00000
  H11 H 0.34092 0.15088 0.62433 1.00000
  H12 H 0.42151 0.21705 0.41522 1.00000
  H13 H 0.18392 0.85334 0.22267 1.00000
  H14 H 0.03799 0.92276 0.48372 1.00000
  H15 H 0.91994 0.01603 0.97015 1.00000
  H16 H 0.83435 0.16968 0.68328 1.00000
  Pt1 Pt 0.00320 0.48452 0.49942 1.00000
  Pt2 Pt 0.49180 0.00421 0.00722 1.00000
  O1 O 0.00718 0.40268 0.23000 1.00000
  O2 O 0.58868 0.05577 0.26637 1.00000
  O3 O 0.00297 0.58713 0.77263 1.00000
  O4 O 0.39781 0.93896 0.74791 1.00000
  O5 O 0.33765 0.37183 0.99671 1.00000
  O6 O 0.67025 0.68083 0.47187 1.00000
  O7 O 0.64272 0.64455 0.00177 1.00000
  O8 O 0.33143 0.29423 0.53363 1.00000
  O9 O 0.17422 0.95004 0.10553 1.00000
  O10 O 0.14467 0.76825 0.43069 1.00000
  O11 O 0.78280 0.09909 0.90319 1.00000
  O12 O 0.87630 0.18429 0.54952 1.00000

Get direct link