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Sr(RhO2)4

Alexandria ALEX

Alex-ID: agm003670643 · Space group: R-3m (#166)

Basic Information

Formula
Sr(RhO2)4
Alex-ID
agm003670643
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.54
ų
Cell a
6.2277
Å
Cell b
6.2277
Å
Cell c
6.7415
Å
α angle
62.49
°
β angle
62.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(RhO2)4
Sr
1.00 · 7.7%
Rh
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.5092
eV/atom
Corrected total energy
-90.3802
eV
Raw total energy
-84.7619
eV

Electronic Structure

Indirect band gap
0.0516
eV
Direct band gap
0.0734
eV
DOS at Fermi level
8.3761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Sr(RhO2)2 Sr3(RhO2)16

Computed at

2022-04-21 07:50:20.485253

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: agm003670643).

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 agm003670643
data_agm003670643
_cell_length_a     6.22767
_cell_length_b     6.22767
_cell_length_c     6.74153
_cell_angle_alpha  62.49097
_cell_angle_beta   62.49097
_cell_angle_gamma  60.00000
_cell_volume       191.53989
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.72674 0.22498 0.82331 1.00000
  O2 O 0.77502 0.27326 0.17669 1.00000
  O3 O 0.27326 0.77502 0.17669 1.00000
  O4 O 0.77502 0.77502 0.17669 1.00000
  O5 O 0.71949 0.71949 0.84154 1.00000
  O6 O 0.28051 0.28051 0.15846 1.00000
  O7 O 0.22498 0.22498 0.82331 1.00000
  O8 O 0.22498 0.72674 0.82331 1.00000
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