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Rb3RhO4

Alexandria ALEX

Alex-ID: agm002298201 · Space group: C2 (#5)

Basic Information

Formula
Rb3RhO4
Alex-ID
agm002298201
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
189.74
ų
Cell a
6.7072
Å
Cell b
6.3323
Å
Cell c
6.3323
Å
α angle
64.83
°
β angle
58.08
°
γ angle
58.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3RhO4
Rh
1.00 · 12.5%
O
4.00 · 50.0%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.3962
eV/atom
Corrected total energy
-41.2569
eV
Raw total energy
-38.4478
eV

Electronic Structure

Indirect band gap
0.8825
eV
Direct band gap
0.9191
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Rb3RhO4

Computed at

2018-09-27 20:52:10

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: agm002298201).

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 agm002298201
data_agm002298201
_cell_length_a     6.70718
_cell_length_b     6.33230
_cell_length_c     6.33230
_cell_angle_alpha  64.83263
_cell_angle_beta   58.07500
_cell_angle_gamma  58.07500
_cell_volume       189.73773
_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 0.50000 0.49151 0.50849 1.00000
  O1 O 0.22896 0.50393 0.82375 1.00000
  O2 O 0.77104 0.17625 0.49607 1.00000
  O3 O 0.36665 0.59822 0.26586 1.00000
  O4 O 0.63335 0.73414 0.40178 1.00000
  Rb1 Rb 0.75792 0.70820 0.78881 1.00000
  Rb2 Rb 0.00000 0.92556 0.07444 1.00000
  Rb3 Rb 0.24208 0.21119 0.29180 1.00000
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