Navigation

HEAS Data Platform · Materials Science Database

RhO2

Alexandria ALEX

Alex-ID: agm002170318 · Space group: Fd-3m (#227)

Basic Information

Formula
RhO2
Alex-ID
agm002170318
Elements
2
Sites
12
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
167.07
ų
Cell a
6.1808
Å
Cell b
6.1830
Å
Cell c
6.1808
Å
α angle
120.00
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhO2
Rh
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-1.0317
eV/atom
Corrected total energy
-81.4520
eV
Raw total energy
-75.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7335
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2_113_spg109

Decomposition

RhO2

Computed at

2018-06-14 19:40:13

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: agm002170318).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002170318
data_agm002170318
_cell_length_a     6.18078
_cell_length_b     6.18300
_cell_length_c     6.18080
_cell_angle_alpha  119.99503
_cell_angle_beta   89.98368
_cell_angle_gamma  119.99557
_cell_volume       167.06881
_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
  Rh1 Rh 0.49998 0.99996 0.49995 1.00000
  Rh2 Rh 0.50001 0.00002 0.00007 1.00000
  Rh3 Rh 0.49994 0.49999 0.49998 1.00000
  Rh4 Rh 0.00007 0.50001 0.49999 1.00000
  O1 O 0.68810 0.95852 0.72927 1.00000
  O2 O 0.27074 0.54151 0.72970 1.00000
  O3 O 0.31175 0.04147 0.27078 1.00000
  O4 O 0.72922 0.45847 0.68803 1.00000
  O5 O 0.72932 0.45857 0.27048 1.00000
  O6 O 0.72968 0.04149 0.27074 1.00000
  O7 O 0.27074 0.54141 0.31167 1.00000
  O8 O 0.27046 0.95856 0.72934 1.00000
Get direct link