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Rb5C3

Alexandria ALEX

Alex-ID: agm005495892 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb5C3
Alex-ID
agm005495892
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
314.69
ų
Cell a
3.9981
Å
Cell b
3.9981
Å
Cell c
19.6874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5C3
Rb
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
1.7385
eV/atom
Formation energy
1.7199
eV/atom
Corrected total energy
-18.7505
eV
Raw total energy
-18.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.7649
Total magnetisation
7.1862
μB

Additional Information

Prototype ID

A3B5_154_spg123

Decomposition

RbC8 Rb

Computed at

2023-03-20 09:29:59.103285

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: agm005495892).

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 agm005495892
data_agm005495892
_cell_length_a     3.99807
_cell_length_b     3.99807
_cell_length_c     19.68740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.69434
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.18167 1.00000
  Rb3 Rb 0.00000 0.00000 0.81833 1.00000
  Rb4 Rb 0.50000 0.50000 0.41396 1.00000
  Rb5 Rb 0.50000 0.50000 0.58604 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.10918 1.00000
  C3 C 0.50000 0.50000 0.89082 1.00000
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