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RuRhO4

Alexandria ALEX

Alex-ID: agm005758010 · Space group: I4_1md (#109)

Basic Information

Formula
RuRhO4
Alex-ID
agm005758010
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
129.91
ų
Cell a
5.5272
Å
Cell b
5.5272
Å
Cell c
5.5272
Å
α angle
108.67
°
β angle
108.67
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuRhO4
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.3665
eV/atom
Corrected total energy
-89.3177
eV
Raw total energy
-83.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2655_spg43

Decomposition

RuRhO4

Computed at

2023-07-30 22:53:27.147918

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: agm005758010).

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 agm005758010
data_agm005758010
_cell_length_a     5.52720
_cell_length_b     5.52720
_cell_length_c     5.52720
_cell_angle_alpha  108.67434
_cell_angle_beta   108.67434
_cell_angle_gamma  111.07704
_cell_volume       129.90821
_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
  Ru1 Ru 0.24987 0.24987 1.00000 1.00000
  Ru2 Ru 0.99987 0.49987 0.50000 1.00000
  Rh1 Rh 0.75016 0.75016 1.00000 1.00000
  Rh2 Rh 0.50016 0.00016 0.50000 1.00000
  O1 O 0.24643 0.94246 0.69603 1.00000
  O2 O 0.75354 0.44499 0.69145 1.00000
  O3 O 0.69246 0.49643 0.19603 1.00000
  O4 O 0.19499 0.00354 0.19145 1.00000
  O5 O 0.30039 0.49643 0.80397 1.00000
  O6 O 0.81210 0.00354 0.80855 1.00000
  O7 O 0.75354 0.06210 0.30855 1.00000
  O8 O 0.24643 0.55039 0.30397 1.00000
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