H8PdO6

Alexandria ALEX

Alex-ID: agm007350115 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8PdO6

Alex-ID

agm007350115

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

227.98

Å³

Cell a

5.5882

Cell b

5.5549

Cell c

7.4396

α angle

86.06

β angle

87.85

γ angle

81.85

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

0.0593

eV/atom

Formation energy

-1.2048

eV/atom

Corrected total energy

-157.8654

Raw total energy

-149.4379

Electronic Structure

Indirect band gap

1.4324

Direct band gap

1.4918

DOS at Fermi level

-0.0001

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C8_316_spg1

Decomposition

PdO2 H2O

Computed at

2024-02-07 15:17:44

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: agm007350115).

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 agm007350115
data_agm007350115
_cell_length_a     5.58822
_cell_length_b     5.55493
_cell_length_c     7.43957
_cell_angle_alpha  86.06009
_cell_angle_beta   87.85141
_cell_angle_gamma  81.85475
_cell_volume       227.98044
_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 0.87184 0.27625 0.25707 1.00000
  H2 H 0.78745 0.58287 0.11890 1.00000
  H3 H 0.62604 0.90838 0.32301 1.00000
  H4 H 0.89638 0.59868 0.83388 1.00000
  H5 H 0.17754 0.48522 0.82833 1.00000
  H6 H 0.55070 0.85404 0.66477 1.00000
  H7 H 0.40591 0.13463 0.65224 1.00000
  H8 H 0.23824 0.37085 0.08776 1.00000
  H9 H 0.55717 0.53867 0.51084 1.00000
  H10 H 0.54489 0.53943 0.00542 1.00000
  H11 H 0.40268 0.25495 0.39467 1.00000
  H12 H 0.17986 0.87627 0.20022 1.00000
  H13 H 0.27790 0.80580 0.46331 1.00000
  H14 H 0.86009 0.14914 0.77423 1.00000
  H15 H 0.98836 0.03033 0.97677 1.00000
  H16 H 0.97318 0.05346 0.52593 1.00000
  Pd1 Pd 0.00114 0.50092 0.49880 1.00000
  Pd2 Pd 0.51751 0.01173 0.99932 1.00000
  O1 O 0.96029 0.41985 0.24412 1.00000
  O2 O 0.59425 0.06723 0.25060 1.00000
  O3 O 0.04702 0.59390 0.75682 1.00000
  O4 O 0.43391 0.97477 0.73496 1.00000
  O5 O 0.35862 0.36002 0.98501 1.00000
  O6 O 0.65752 0.67565 0.50915 1.00000
  O7 O 0.67850 0.65189 0.00932 1.00000
  O8 O 0.34933 0.34047 0.50656 1.00000
  O9 O 0.20489 0.89236 0.06480 1.00000
  O10 O 0.11614 0.82244 0.41360 1.00000
  O11 O 0.83625 0.13469 0.91838 1.00000
  O12 O 0.87358 0.19359 0.58529 1.00000

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