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Rb8C4O7

Alexandria ALEX

Alex-ID: agm005221014 · Space group: Pm (#6)

Basic Information

Formula
Rb8C4O7
Alex-ID
agm005221014
Elements
3
Sites
19
Space group
Pm (#6)
Crystal system
monoclinic
Volume
513.08
ų
Cell a
13.5275
Å
Cell b
4.5559
Å
Cell c
9.0759
Å
α angle
66.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8C4O7
Rb
8.00 · 42.1%
C
4.00 · 21.1%
O
7.00 · 36.8%

Energy & Stability

Energy above hull
0.6787
eV/atom
Formation energy
-0.8648
eV/atom
Corrected total energy
-95.7748
eV
Raw total energy
-90.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0570
eV
DOS at Fermi level
3.9425
Total magnetisation
4.0077
μB

Additional Information

Prototype ID

A4B7C8_18_spg6

Decomposition

RbC8 Rb2CO3 Rb

Computed at

2024-11-12 02:46:13

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: agm005221014).

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 agm005221014
data_agm005221014
_cell_length_a     13.52747
_cell_length_b     4.55592
_cell_length_c     9.07590
_cell_angle_alpha  66.53114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.07759
_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 0.00000 0.59036 0.34305 1.00000
  Rb2 Rb 0.50000 0.33093 0.58559 1.00000
  Rb3 Rb 0.13418 0.23787 0.86836 1.00000
  Rb4 Rb 0.86582 0.23787 0.86836 1.00000
  Rb5 Rb 0.64452 0.93611 0.04914 1.00000
  Rb6 Rb 0.35548 0.93611 0.04914 1.00000
  Rb7 Rb 0.26530 0.92036 0.59080 1.00000
  Rb8 Rb 0.73470 0.92036 0.59080 1.00000
  C1 C 0.79624 0.33694 0.20484 1.00000
  C2 C 0.20376 0.33694 0.20484 1.00000
  C3 C 0.50000 0.59218 0.83084 1.00000
  C4 C 0.00000 0.88609 0.68871 1.00000
  O1 O 0.85274 0.11497 0.29382 1.00000
  O2 O 0.14726 0.11497 0.29382 1.00000
  O3 O 0.50000 0.49029 0.97270 1.00000
  O4 O 0.32979 0.30188 0.74741 1.00000
  O5 O 0.67021 0.30188 0.74741 1.00000
  O6 O 0.17683 0.58144 0.08119 1.00000
  O7 O 0.82317 0.58144 0.08119 1.00000
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