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RbRhO3

Alexandria ALEX

Alex-ID: agm002364005 · Space group: R-3 (#148)

Basic Information

Formula
RbRhO3
Alex-ID
agm002364005
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
163.57
ų
Cell a
5.4540
Å
Cell b
5.4537
Å
Cell c
7.0875
Å
α angle
67.37
°
β angle
67.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRhO3
Rh
2.00 · 20.0%
O
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.3535
eV/atom
Corrected total energy
-59.9222
eV
Raw total energy
-55.7085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1082
eV
DOS at Fermi level
3.2398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Rb3Rh3O8 Rb2Rh3O8 RbO4

Computed at

2019-02-15 13:56:47

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: agm002364005).

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 agm002364005
data_agm002364005
_cell_length_a     5.45403
_cell_length_b     5.45374
_cell_length_c     7.08751
_cell_angle_alpha  67.37458
_cell_angle_beta   67.37720
_cell_angle_gamma  59.99795
_cell_volume       163.56974
_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 0.66606 0.66605 0.00181 1.00000
  Rh2 Rh 0.33394 0.33395 0.99819 1.00000
  O1 O 0.35327 0.52794 0.17534 1.00000
  O2 O 0.94354 0.35327 0.17536 1.00000
  O3 O 0.52789 0.94348 0.17536 1.00000
  O4 O 0.47211 0.05652 0.82464 1.00000
  O5 O 0.05646 0.64673 0.82464 1.00000
  O6 O 0.64673 0.47206 0.82466 1.00000
  Rb1 Rb 0.86619 0.86623 0.40140 1.00000
  Rb2 Rb 0.13381 0.13377 0.59860 1.00000
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