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Rb3CoO4

Alexandria ALEX

Alex-ID: agm017371089 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb3CoO4
Alex-ID
agm017371089
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
334.10
ų
Cell a
6.2109
Å
Cell b
6.0663
Å
Cell c
8.8674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CoO4
Rb
6.00 · 37.5%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.4791
eV/atom
Corrected total energy
-83.3837
eV
Raw total energy
-74.0173
eV

Electronic Structure

Indirect band gap
0.4725
eV
Direct band gap
0.5121
eV
DOS at Fermi level
-0.3100
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

Rb5(CoO3)2 Rb2CoO3 Rb2O3

Computed at

2024-10-01 11:30:03.928742

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: agm017371089).

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 agm017371089
data_agm017371089
_cell_length_a     6.21089
_cell_length_b     6.06630
_cell_length_c     8.86738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.09732
_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 0.50000 0.68621 0.50000 1.00000
  Rb2 Rb 0.00000 0.79874 0.75428 1.00000
  Rb3 Rb 0.50000 0.20126 0.74572 1.00000
  Rb4 Rb 0.00000 0.31379 0.00000 1.00000
  Rb5 Rb 0.50000 0.20126 0.25428 1.00000
  Rb6 Rb 0.00000 0.79874 0.24572 1.00000
  Co1 Co 0.00000 0.20864 0.50000 1.00000
  Co2 Co 0.50000 0.79136 0.00000 1.00000
  O1 O 0.23711 0.05160 0.50000 1.00000
  O2 O 0.76289 0.05160 0.50000 1.00000
  O3 O 0.00000 0.33628 0.67522 1.00000
  O4 O 0.50000 0.66372 0.82478 1.00000
  O5 O 0.26289 0.94840 0.00000 1.00000
  O6 O 0.73711 0.94840 0.00000 1.00000
  O7 O 0.50000 0.66372 0.17522 1.00000
  O8 O 0.00000 0.33628 0.32478 1.00000
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