H8RhO6

Alexandria ALEX

Alex-ID: agm007350064 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8RhO6

Alex-ID

agm007350064

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

238.32

Å³

Cell a

5.6644

Cell b

5.8375

Cell c

7.4072

α angle

92.92

β angle

89.22

γ angle

103.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H8RhO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0969

eV/atom

Formation energy

-1.2534

eV/atom

Corrected total energy

-163.6394

Raw total energy

-155.2119

Electronic Structure

Indirect band gap

0.2698

Direct band gap

0.2698

DOS at Fermi level

0.3806

Total magnetisation

2.0687

μB

Additional Information

Prototype ID

AB6C8_317_spg1

Decomposition

RhO2 H2O

Computed at

2024-02-08 06:47:05

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: agm007350064).

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 agm007350064
data_agm007350064
_cell_length_a     5.66438
_cell_length_b     5.83748
_cell_length_c     7.40718
_cell_angle_alpha  92.91538
_cell_angle_beta   89.21564
_cell_angle_gamma  103.02072
_cell_volume       238.31690
_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 0.23306 0.96462 0.21692 1.00000
  H2 H 0.11844 0.28140 0.26060 1.00000
  H3 H 0.60280 0.14423 0.85013 1.00000
  H4 H 0.48729 0.86208 0.83631 1.00000
  H5 H 0.87572 0.73873 0.75904 1.00000
  H6 H 0.47372 0.53792 0.99936 1.00000
  H7 H 0.41149 0.78396 0.10273 1.00000
  H8 H 0.76032 0.42078 0.59785 1.00000
  H9 H 0.81747 0.35510 0.38826 1.00000
  H10 H 0.58745 0.25606 0.10885 1.00000
  H11 H 0.15866 0.64989 0.62073 1.00000
  H12 H 0.21413 0.58201 0.40973 1.00000
  H13 H 0.85731 0.81490 0.21541 1.00000
  H14 H 0.92117 0.96265 0.49046 1.00000
  H15 H 0.02115 0.07906 0.97897 1.00000
  H16 H 0.18107 0.16719 0.68867 1.00000
  Rh1 Rh 0.48773 0.99825 0.49995 1.00000
  Rh2 Rh 0.99531 0.50467 0.00464 1.00000
  O1 O 0.41123 0.99967 0.23395 1.00000
  O2 O 0.03971 0.41436 0.26360 1.00000
  O3 O 0.58897 0.99406 0.76892 1.00000
  O4 O 0.94311 0.59822 0.74617 1.00000
  O5 O 0.37102 0.66302 0.99291 1.00000
  O6 O 0.68012 0.33710 0.48338 1.00000
  O7 O 0.63973 0.35459 0.00318 1.00000
  O8 O 0.29736 0.66218 0.52475 1.00000
  O9 O 0.95007 0.81617 0.09751 1.00000
  O10 O 0.77050 0.88165 0.42068 1.00000
  O11 O 0.08595 0.22072 0.90742 1.00000
  O12 O 0.18895 0.10259 0.56170 1.00000

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