Navigation

HEAS Data Platform · Materials Science Database

Rb2C

Alexandria ALEX

Alex-ID: agm005432827 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2C
Alex-ID
agm005432827
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
286.60
ų
Cell a
4.6870
Å
Cell b
4.6870
Å
Cell c
15.0740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2C
Rb
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
1.4489
eV/atom
Formation energy
1.4324
eV/atom
Corrected total energy
-13.7238
eV
Raw total energy
-13.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.0482
Total magnetisation
4.2017
μB

Additional Information

Prototype ID

AB2_109_spg186

Decomposition

RbC8 Rb

Computed at

2023-03-19 07:50:28.846485

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: agm005432827).

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 agm005432827
data_agm005432827
_cell_length_a     4.68696
_cell_length_b     4.68696
_cell_length_c     15.07402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06001
_cell_volume       286.60228
_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 0.49357 0.50643 0.28616 1.00000
  Rb2 Rb 0.50643 0.49357 0.78616 1.00000
  Rb3 Rb 0.17293 0.82707 0.99246 1.00000
  Rb4 Rb 0.82707 0.17293 0.49246 1.00000
  C1 C 0.16028 0.83972 0.38908 1.00000
  C2 C 0.83972 0.16028 0.88908 1.00000
Get direct link