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Rb5Rh2O5

Alexandria ALEX

Alex-ID: agm005646701 · Space group: Cm (#8)

Basic Information

Formula
Rb5Rh2O5
Alex-ID
agm005646701
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
285.38
ų
Cell a
4.0014
Å
Cell b
7.2516
Å
Cell c
10.2915
Å
α angle
95.12
°
β angle
90.05
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Rh2O5
Rb
5.00 · 41.7%
Rh
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.2106
eV/atom
Corrected total energy
-58.8595
eV
Raw total energy
-55.3480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.6702
Total magnetisation
0.2552
μB

Additional Information

Prototype ID

A2B5C5_186_spg8

Decomposition

Rb3RhO3 Rh

Computed at

2023-06-19 09:57:12.802106

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: agm005646701).

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 agm005646701
data_agm005646701
_cell_length_a     4.00137
_cell_length_b     7.25157
_cell_length_c     10.29151
_cell_angle_alpha  95.12058
_cell_angle_beta   90.05343
_cell_angle_gamma  106.29280
_cell_volume       285.37911
_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 0.54386 0.00672 0.55231 1.00000
  Rb2 Rb 0.67055 0.25576 0.99754 1.00000
  Rb3 Rb 0.80573 0.52002 0.35557 1.00000
  Rb4 Rb 0.27763 0.48099 0.71586 1.00000
  Rb5 Rb 0.41628 0.74837 0.08281 1.00000
  Rh1 Rh 0.96296 0.84516 0.77476 1.00000
  Rh2 Rh 0.11361 0.14144 0.26582 1.00000
  O1 O 0.24081 0.39278 0.18769 1.00000
  O2 O 0.09884 0.11080 0.79051 1.00000
  O3 O 0.59560 0.10608 0.27501 1.00000
  O4 O 0.90029 0.72542 0.60351 1.00000
  O5 O 0.87386 0.66647 0.89861 1.00000
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