Rh2O3
Alexandria ALEXAlex-ID: agm008519136 · Space group: I4_1/acd (#142)
Basic Information
Formula
Rh2O3
Alex-ID
agm008519136
Elements
2
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
925.23
ų
Cell a
10.6568
Å
Cell b
10.6568
Å
Cell c
10.6568
Å
α angle
112.31
°
β angle
112.31
°
γ angle
103.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rh2O3
Rh
32.00 · 40.0%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.3749
eV/atom
Formation energy
-0.7240
eV/atom
Corrected total energy
-531.1608
eV
Raw total energy
-497.4509
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
69.3635
Total magnetisation
4.0231
μB
Additional Information
Prototype ID
A2B3_4339_spg142
Decomposition
RhO2 Rh
Computed at
2024-07-13 05:14:46.343303
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: agm008519136).
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 agm008519136
data_agm008519136
_cell_length_a 10.65681
_cell_length_b 10.65681
_cell_length_c 10.65681
_cell_angle_alpha 112.30843
_cell_angle_beta 112.30843
_cell_angle_gamma 103.93467
_cell_volume 925.22585
_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 0.12500 0.49859 0.87359 1.00000
Rh2 Rh 0.25000 0.25000 0.00000 1.00000
Rh3 Rh 0.75000 0.75000 0.00000 1.00000
Rh4 Rh 0.62500 0.25141 0.12641 1.00000
Rh5 Rh 0.24859 0.87500 0.87359 1.00000
Rh6 Rh 0.74859 0.87500 0.37359 1.00000
Rh7 Rh 0.00141 0.37500 0.12641 1.00000
Rh8 Rh 0.50141 0.37500 0.62641 1.00000
Rh9 Rh 0.12500 0.99859 0.37359 1.00000
Rh10 Rh 0.00000 0.50000 0.50000 1.00000
Rh11 Rh 0.50000 0.00000 0.50000 1.00000
Rh12 Rh 0.62500 0.75141 0.62641 1.00000
Rh13 Rh 0.53080 0.87500 0.15580 1.00000
Rh14 Rh 0.37500 0.62500 0.25000 1.00000
Rh15 Rh 0.37500 0.12500 0.25000 1.00000
Rh16 Rh 0.75000 0.25000 0.50000 1.00000
Rh17 Rh 0.87500 0.62500 0.25000 1.00000
Rh18 Rh 0.87500 0.12500 0.75000 1.00000
Rh19 Rh 0.50000 0.50000 0.00000 1.00000
Rh20 Rh 0.12500 0.78080 0.15580 1.00000
Rh21 Rh 0.12500 0.28080 0.65580 1.00000
Rh22 Rh 0.71920 0.37500 0.84420 1.00000
Rh23 Rh 0.03080 0.87500 0.65580 1.00000
Rh24 Rh 0.87500 0.12500 0.25000 1.00000
Rh25 Rh 0.87500 0.62500 0.75000 1.00000
Rh26 Rh 0.37500 0.12500 0.75000 1.00000
Rh27 Rh 0.62500 0.96920 0.84420 1.00000
Rh28 Rh 0.62500 0.46920 0.34420 1.00000
Rh29 Rh 0.37500 0.62500 0.75000 1.00000
Rh30 Rh 0.25000 0.75000 0.50000 1.00000
Rh31 Rh 0.00000 0.00000 0.00000 1.00000
Rh32 Rh 0.21920 0.37500 0.34420 1.00000
O1 O 0.07628 0.68630 0.93298 1.00000
O2 O 0.73326 0.90497 0.16643 1.00000
O3 O 0.35669 0.74668 0.93298 1.00000
O4 O 0.89399 0.43040 0.71458 1.00000
O5 O 0.03418 0.07059 0.21458 1.00000
O6 O 0.35601 0.57059 0.03641 1.00000
O7 O 0.68040 0.64399 0.21458 1.00000
O8 O 0.43317 0.26674 0.17171 1.00000
O9 O 0.93317 0.76146 0.16643 1.00000
O10 O 0.09503 0.26146 0.82829 1.00000
O11 O 0.15497 0.48326 0.66643 1.00000
O12 O 0.18040 0.96582 0.03641 1.00000
O13 O 0.42941 0.46582 0.78542 1.00000
O14 O 0.82059 0.10601 0.53641 1.00000
O15 O 0.53418 0.31960 0.96359 1.00000
O16 O 0.81370 0.42372 0.06702 1.00000
O17 O 0.43630 0.00332 0.11002 1.00000
O18 O 0.85669 0.92372 0.61002 1.00000
O19 O 0.23326 0.06683 0.82829 1.00000
O20 O 0.51146 0.84503 0.32829 1.00000
O21 O 0.73854 0.56683 0.83357 1.00000
O22 O 0.99668 0.10669 0.43298 1.00000
O23 O 0.25332 0.18630 0.61002 1.00000
O24 O 0.17372 0.60669 0.11002 1.00000
O25 O 0.75332 0.14331 0.06702 1.00000
O26 O 0.49668 0.06370 0.88998 1.00000
O27 O 0.57628 0.64331 0.38998 1.00000
O28 O 0.51674 0.18317 0.67171 1.00000
O29 O 0.01146 0.68317 0.66643 1.00000
O30 O 0.23854 0.40497 0.17171 1.00000
O31 O 0.89331 0.32628 0.88998 1.00000
O32 O 0.93630 0.82628 0.43298 1.00000
O33 O 0.31370 0.24668 0.38998 1.00000
O34 O 0.21582 0.93040 0.53641 1.00000
O35 O 0.32059 0.78418 0.71458 1.00000
O36 O 0.56960 0.28418 0.46359 1.00000
O37 O 0.92941 0.14399 0.96359 1.00000
O38 O 0.81683 0.48854 0.33357 1.00000
O39 O 0.65497 0.98854 0.67171 1.00000
O40 O 0.59503 0.76674 0.83357 1.00000
O41 O 0.31683 0.98326 0.32829 1.00000
O42 O 0.06960 0.60601 0.28542 1.00000
O43 O 0.85601 0.81960 0.78542 1.00000
O44 O 0.39399 0.67941 0.46359 1.00000
O45 O 0.71582 0.17941 0.28542 1.00000
O46 O 0.39331 0.50332 0.56702 1.00000
O47 O 0.01674 0.34503 0.33357 1.00000
O48 O 0.67372 0.56370 0.56702 1.00000
