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CrRhO3

Alexandria ALEX

Alex-ID: agm017385518 · Space group: R3c (#161)

Basic Information

Formula
CrRhO3
Alex-ID
agm017385518
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
106.51
ų
Cell a
5.5349
Å
Cell b
5.5349
Å
Cell c
5.5349
Å
α angle
55.20
°
β angle
55.20
°
γ angle
55.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRhO3
Cr
2.00 · 20.0%
Rh
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.7140
eV/atom
Corrected total energy
-80.8388
eV
Raw total energy
-72.5991
eV

Electronic Structure

Indirect band gap
1.1765
eV
Direct band gap
1.2881
eV
DOS at Fermi level
-0.0010
Total magnetisation
5.9132
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

RhO2 Cr2O3 Rh

Computed at

2025-02-21 10:14:43

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: agm017385518).

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 agm017385518
data_agm017385518
_cell_length_a     5.53486
_cell_length_b     5.53486
_cell_length_c     5.53486
_cell_angle_alpha  55.19875
_cell_angle_beta   55.19875
_cell_angle_gamma  55.19875
_cell_volume       106.51312
_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
  Cr1 Cr 0.50870 0.50870 0.50870 1.00000
  Cr2 Cr 0.00870 0.00870 0.00870 1.00000
  Rh1 Rh 0.20394 0.20394 0.20394 1.00000
  Rh2 Rh 0.70394 0.70394 0.70394 1.00000
  O1 O 0.11815 0.40330 0.79665 1.00000
  O2 O 0.40330 0.79665 0.11815 1.00000
  O3 O 0.79665 0.11815 0.40330 1.00000
  O4 O 0.90330 0.61815 0.29665 1.00000
  O5 O 0.29665 0.90330 0.61815 1.00000
  O6 O 0.61815 0.29665 0.90330 1.00000
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