H8PdO6

Alexandria ALEX

Alex-ID: agm007350018 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8PdO6

Alex-ID

agm007350018

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

228.01

Å³

Cell a

5.5607

Cell b

5.6084

Cell c

7.4259

α angle

86.44

β angle

87.15

γ angle

80.84

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

0.0634

eV/atom

Formation energy

-1.2008

eV/atom

Corrected total energy

-157.7434

Raw total energy

-149.3159

Electronic Structure

Indirect band gap

1.3380

Direct band gap

1.4076

DOS at Fermi level

-0.0005

Total magnetisation

0.0281

μB

Additional Information

Prototype ID

AB6C8_316_spg1

Decomposition

PdO2 H2O

Computed at

2024-02-09 05:51:00

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: agm007350018).

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 agm007350018
data_agm007350018
_cell_length_a     5.56074
_cell_length_b     5.60844
_cell_length_c     7.42589
_cell_angle_alpha  86.43569
_cell_angle_beta   87.14634
_cell_angle_gamma  80.83844
_cell_volume       228.00823
_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 0.02383 0.96966 0.52381 1.00000
  H2 H 0.15676 0.84415 0.72265 1.00000
  H3 H 0.03712 0.93251 0.97501 1.00000
  H4 H 0.83525 0.12436 0.30050 1.00000
  H5 H 0.73159 0.19215 0.03331 1.00000
  H6 H 0.46968 0.45620 0.49954 1.00000
  H7 H 0.55261 0.54492 0.00398 1.00000
  H8 H 0.78314 0.62163 0.41511 1.00000
  H9 H 0.39924 0.22100 0.89609 1.00000
  H10 H 0.59197 0.87534 0.82441 1.00000
  H11 H 0.83635 0.51094 0.67788 1.00000
  H12 H 0.11934 0.39230 0.66769 1.00000
  H13 H 0.53357 0.82572 0.16139 1.00000
  H14 H 0.38079 0.10270 0.15348 1.00000
  H15 H 0.22817 0.41656 0.38553 1.00000
  H16 H 0.12151 0.71973 0.24642 1.00000
  Pd1 Pd 0.49944 0.98623 0.50154 1.00000
  Pd2 Pd 0.01003 0.48958 0.00586 1.00000
  O1 O 0.18008 0.86344 0.58044 1.00000
  O2 O 0.13963 0.79095 0.91775 1.00000
  O3 O 0.81361 0.10365 0.43652 1.00000
  O4 O 0.89158 0.17304 0.08704 1.00000
  O5 O 0.33651 0.34712 0.49416 1.00000
  O6 O 0.66408 0.66773 0.00974 1.00000
  O7 O 0.65699 0.63845 0.51674 1.00000
  O8 O 0.36117 0.31367 0.00932 1.00000
  O9 O 0.56189 0.03473 0.75440 1.00000
  O10 O 0.96740 0.39962 0.74706 1.00000
  O11 O 0.41222 0.94471 0.23680 1.00000
  O12 O 0.04722 0.57081 0.26156 1.00000

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