Navigation

HEAS Data Platform · Materials Science Database

Rb4CO4

Alexandria ALEX

Alex-ID: agm005244757 · Space group: C2 (#5)

Basic Information

Formula
Rb4CO4
Alex-ID
agm005244757
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
186.20
ų
Cell a
6.0592
Å
Cell b
6.0592
Å
Cell c
6.4329
Å
α angle
67.64
°
β angle
67.64
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CO4
Rb
4.00 · 44.4%
C
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
-1.5782
eV/atom
Corrected total energy
-47.1305
eV
Raw total energy
-44.3214
eV

Electronic Structure

Indirect band gap
1.0282
eV
Direct band gap
1.0716
eV
DOS at Fermi level
-0.0236
Total magnetisation
0.1362
μB

Additional Information

Prototype ID

AB4C4_246_spg5

Decomposition

Rb2O Rb2CO3

Computed at

2023-04-21 03:10:55.759159

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: agm005244757).

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 agm005244757
data_agm005244757
_cell_length_a     6.05916
_cell_length_b     6.05916
_cell_length_c     6.43294
_cell_angle_alpha  67.64167
_cell_angle_beta   67.64167
_cell_angle_gamma  61.55391
_cell_volume       186.19808
_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 0.60721 0.04971 0.54620 1.00000
  Rb2 Rb 0.44202 0.81918 0.13916 1.00000
  Rb3 Rb 0.18082 0.55798 0.86084 1.00000
  Rb4 Rb 0.95029 0.39279 0.45380 1.00000
  C1 C 0.89149 0.10851 0.00000 1.00000
  O1 O 0.91940 0.86360 0.17118 1.00000
  O2 O 0.69582 0.17494 0.88957 1.00000
  O3 O 0.82506 0.30418 0.11043 1.00000
  O4 O 0.13640 0.08060 0.82882 1.00000
Get direct link