H8RhO6

Alexandria ALEX

Alex-ID: agm007350111 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H8RhO6

Alex-ID

agm007350111

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

231.18

Å³

Cell a

5.6232

Cell b

5.6202

Cell c

7.4221

α angle

86.33

β angle

87.07

γ angle

81.29

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

0.0919

eV/atom

Formation energy

-1.2584

eV/atom

Corrected total energy

-163.7886

Raw total energy

-155.3611

Electronic Structure

Indirect band gap

0.0235

Direct band gap

0.0938

DOS at Fermi level

3.5081

Total magnetisation

2.0425

μB

Additional Information

Prototype ID

AB6C8_316_spg1

Decomposition

RhO2 H2O

Computed at

2024-02-08 09:56:40

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: agm007350111).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007350111
data_agm007350111
_cell_length_a     5.62317
_cell_length_b     5.62018
_cell_length_c     7.42215
_cell_angle_alpha  86.32858
_cell_angle_beta   87.07241
_cell_angle_gamma  81.29365
_cell_volume       231.18149
_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 0.88691 0.27646 0.24595 1.00000
  H2 H 0.78411 0.58043 0.11551 1.00000
  H3 H 0.62720 0.90616 0.32558 1.00000
  H4 H 0.90066 0.60184 0.83698 1.00000
  H5 H 0.18126 0.48533 0.83156 1.00000
  H6 H 0.54937 0.85314 0.66087 1.00000
  H7 H 0.41547 0.13453 0.65460 1.00000
  H8 H 0.23808 0.37850 0.08850 1.00000
  H9 H 0.55628 0.54811 0.49929 1.00000
  H10 H 0.54457 0.53469 0.00406 1.00000
  H11 H 0.40772 0.25185 0.38952 1.00000
  H12 H 0.18786 0.86032 0.20704 1.00000
  H13 H 0.23864 0.83527 0.49321 1.00000
  H14 H 0.86336 0.13957 0.77675 1.00000
  H15 H 0.98562 0.02319 0.97832 1.00000
  H16 H 0.94667 0.05849 0.50725 1.00000
  Rh1 Rh 0.00525 0.49767 0.49746 1.00000
  Rh2 Rh 0.51360 0.01093 0.00301 1.00000
  O1 O 0.96641 0.42190 0.23892 1.00000
  O2 O 0.58799 0.06158 0.25299 1.00000
  O3 O 0.05124 0.59048 0.75889 1.00000
  O4 O 0.43830 0.97813 0.73322 1.00000
  O5 O 0.36124 0.36136 0.98612 1.00000
  O6 O 0.66527 0.67144 0.51296 1.00000
  O7 O 0.67387 0.64950 0.00981 1.00000
  O8 O 0.34964 0.34874 0.49700 1.00000
  O9 O 0.20584 0.91108 0.07292 1.00000
  O10 O 0.11065 0.81767 0.41269 1.00000
  O11 O 0.83308 0.11293 0.91724 1.00000
  O12 O 0.89106 0.19721 0.58585 1.00000

Get direct link