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RbBaRhO3

Alexandria ALEX

Alex-ID: agm005029892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbBaRhO3
Alex-ID
agm005029892
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.50
ų
Cell a
4.0740
Å
Cell b
7.3704
Å
Cell c
8.3526
Å
α angle
106.32
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaRhO3
Rb
2.00 · 16.7%
Ba
2.00 · 16.7%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.8496
eV/atom
Corrected total energy
-72.4285
eV
Raw total energy
-68.2148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1196
eV
DOS at Fermi level
5.1439
Total magnetisation
4.0407
μB

Additional Information

Prototype ID

ABCD3_486_spg12

Decomposition

Rb3RhO3 Ba5Rh2O9 Ba9(RhO3)8 Rh

Computed at

2022-07-09 14:19:27.666288

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: agm005029892).

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 agm005029892
data_agm005029892
_cell_length_a     4.07403
_cell_length_b     7.37037
_cell_length_c     8.35256
_cell_angle_alpha  106.31766
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04421
_cell_volume       230.50391
_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
  Rb1 Rb 0.35871 0.71742 0.93480 1.00000
  Rb2 Rb 0.64129 0.28258 0.06520 1.00000
  Ba1 Ba 0.64936 0.29872 0.58108 1.00000
  Ba2 Ba 0.35064 0.70128 0.41892 1.00000
  Rh1 Rh 0.00545 0.01090 0.27086 1.00000
  Rh2 Rh 0.99455 0.98910 0.72914 1.00000
  O1 O 0.86243 0.72486 0.20380 1.00000
  O2 O 0.85008 0.70015 0.64838 1.00000
  O3 O 0.50567 0.01133 0.28110 1.00000
  O4 O 0.14992 0.29985 0.35162 1.00000
  O5 O 0.49433 0.98867 0.71890 1.00000
  O6 O 0.13757 0.27514 0.79620 1.00000
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