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InRhO3

Alexandria ALEX

Alex-ID: agm005252453 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
InRhO3
Alex-ID
agm005252453
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
243.47
ų
Cell a
5.3237
Å
Cell b
5.5097
Å
Cell c
8.3007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InRhO3
In
4.00 · 20.0%
Rh
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3334
eV/atom
Formation energy
-1.2118
eV/atom
Corrected total energy
-124.2182
eV
Raw total energy
-115.7907
eV

Electronic Structure

Indirect band gap
0.1126
eV
Direct band gap
0.1571
eV
DOS at Fermi level
5.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

In2O3 RhO2 Rh

Computed at

2023-05-08 09:07:03.531256

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: agm005252453).

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 agm005252453
data_agm005252453
_cell_length_a     5.32369
_cell_length_b     5.50966
_cell_length_c     8.30068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.47304
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00677 0.44795 0.25000 1.00000
  Rh2 Rh 0.99323 0.55205 0.75000 1.00000
  Rh3 Rh 0.50677 0.05205 0.75000 1.00000
  Rh4 Rh 0.49323 0.94795 0.25000 1.00000
  O1 O 0.32490 0.18298 0.09907 1.00000
  O2 O 0.67510 0.81702 0.90093 1.00000
  O3 O 0.82490 0.31702 0.90093 1.00000
  O4 O 0.67510 0.81702 0.59907 1.00000
  O5 O 0.17510 0.68298 0.09907 1.00000
  O6 O 0.32490 0.18298 0.40093 1.00000
  O7 O 0.17510 0.68298 0.40093 1.00000
  O8 O 0.82490 0.31702 0.59907 1.00000
  O9 O 0.66614 0.61798 0.25000 1.00000
  O10 O 0.33386 0.38202 0.75000 1.00000
  O11 O 0.16614 0.88202 0.75000 1.00000
  O12 O 0.83386 0.11798 0.25000 1.00000
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