H8PdO6

Alexandria ALEX

Alex-ID: agm007350068 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8PdO6

Alex-ID

agm007350068

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

232.76

Å³

Cell a

5.6052

Cell b

5.8485

Cell c

7.2699

α angle

92.35

β angle

91.29

γ angle

102.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H8PdO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0802

eV/atom

Formation energy

-1.1839

eV/atom

Corrected total energy

-157.2370

Raw total energy

-148.8095

Electronic Structure

Indirect band gap

0.9867

Direct band gap

1.0699

DOS at Fermi level

-0.0823

Total magnetisation

-0.0004

μB

Additional Information

Prototype ID

AB6C8_317_spg1

Decomposition

PdO2 H2O

Computed at

2024-02-09 02:03:07

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: agm007350068).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007350068
data_agm007350068
_cell_length_a     5.60523
_cell_length_b     5.84849
_cell_length_c     7.26992
_cell_angle_alpha  92.35481
_cell_angle_beta   91.29255
_cell_angle_gamma  102.04683
_cell_volume       232.75982
_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 0.21332 0.94760 0.20881 1.00000
  H2 H 0.14384 0.28259 0.26090 1.00000
  H3 H 0.60494 0.14828 0.85312 1.00000
  H4 H 0.48567 0.86712 0.83741 1.00000
  H5 H 0.86493 0.74086 0.75963 1.00000
  H6 H 0.47668 0.53744 0.00047 1.00000
  H7 H 0.41311 0.78516 0.10762 1.00000
  H8 H 0.75093 0.41898 0.59037 1.00000
  H9 H 0.82560 0.33837 0.38860 1.00000
  H10 H 0.60015 0.26214 0.11127 1.00000
  H11 H 0.15046 0.66154 0.62404 1.00000
  H12 H 0.21819 0.58193 0.41515 1.00000
  H13 H 0.84980 0.81353 0.22125 1.00000
  H14 H 0.92141 0.96334 0.48409 1.00000
  H15 H 0.01744 0.08197 0.96943 1.00000
  H16 H 0.17075 0.16682 0.68570 1.00000
  Pd1 Pd 0.48313 0.99692 0.49948 1.00000
  Pd2 Pd 0.00386 0.50804 0.00665 1.00000
  O1 O 0.39777 0.99407 0.23186 1.00000
  O2 O 0.05773 0.41250 0.26591 1.00000
  O3 O 0.59179 0.99631 0.77223 1.00000
  O4 O 0.93569 0.60105 0.74646 1.00000
  O5 O 0.37204 0.66388 0.99452 1.00000
  O6 O 0.67931 0.32929 0.47244 1.00000
  O7 O 0.64616 0.35599 0.00198 1.00000
  O8 O 0.29532 0.66949 0.53435 1.00000
  O9 O 0.94621 0.82370 0.10361 1.00000
  O10 O 0.76788 0.85645 0.42905 1.00000
  O11 O 0.10540 0.21970 0.90499 1.00000
  O12 O 0.18156 0.12277 0.55138 1.00000

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