H8IrO6

Alexandria ALEX

Alex-ID: agm007350482 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8IrO6

Alex-ID

agm007350482

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

232.80

Å³

Cell a

5.6018

Cell b

5.6422

Cell c

7.5043

α angle

87.75

β angle

84.65

γ angle

80.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H8IrO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0980

eV/atom

Formation energy

-1.2570

eV/atom

Corrected total energy

-166.7655

Raw total energy

-158.3380

Electronic Structure

Indirect band gap

0.0352

Direct band gap

0.0352

DOS at Fermi level

1.6144

Total magnetisation

2.0129

μB

Additional Information

Prototype ID

AB6C8_6_spg9

Decomposition

IrO2 H2O

Computed at

2024-02-09 09:04:19

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: agm007350482).

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 agm007350482
data_agm007350482
_cell_length_a     5.60179
_cell_length_b     5.64220
_cell_length_c     7.50432
_cell_angle_alpha  87.75307
_cell_angle_beta   84.65348
_cell_angle_gamma  80.43422
_cell_volume       232.80112
_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 0.60250 0.88967 0.83992 1.00000
  H2 H 0.47525 0.16868 0.84349 1.00000
  H3 H 0.18778 0.39145 0.61245 1.00000
  H4 H 0.91722 0.26416 0.74703 1.00000
  H5 H 0.25418 0.91265 0.25699 1.00000
  H6 H 0.56256 0.77553 0.11912 1.00000
  H7 H 0.14520 0.48698 0.33611 1.00000
  H8 H 0.86440 0.61579 0.35030 1.00000
  H9 H 0.52264 0.53568 0.00562 1.00000
  H10 H 0.45050 0.47376 0.50683 1.00000
  H11 H 0.37670 0.22357 0.09589 1.00000
  H12 H 0.74466 0.59905 0.60511 1.00000
  H13 H 0.02944 0.94453 0.98979 1.00000
  H14 H 0.15081 0.86222 0.71512 1.00000
  H15 H 0.84963 0.17002 0.21096 1.00000
  H16 H 0.93447 0.03983 0.48837 1.00000
  Ir1 Ir 0.49150 0.99911 0.50545 1.00000
  Ir2 Ir 0.00010 0.49779 0.00571 1.00000
  O1 O 0.58561 0.04004 0.76419 1.00000
  O2 O 0.97453 0.41959 0.74433 1.00000
  O3 O 0.41358 0.96511 0.24680 1.00000
  O4 O 0.02393 0.59575 0.26743 1.00000
  O5 O 0.63574 0.66331 0.01263 1.00000
  O6 O 0.32388 0.36139 0.50198 1.00000
  O7 O 0.35566 0.34233 0.99309 1.00000
  O8 O 0.64766 0.64993 0.50109 1.00000
  O9 O 0.10636 0.79861 0.91719 1.00000
  O10 O 0.16989 0.91914 0.58450 1.00000
  O11 O 0.90141 0.18761 0.07821 1.00000
  O12 O 0.79501 0.10949 0.41530 1.00000

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